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PUBCHEM-ZINC06441974

 MMsINC code: MMs03731825
Type: Neutral
Formula: C27H35NO3
SMILES:   OC12N3C(CCC(C1)C3)C(c1c2c2CC3C(CC(=O)C4CC(O)CCC34C)c2cc1)C
InChI:   InChI=1/C27H35NO3/c1-14-17-4-5-18-19-11-24(30)22-9-16(29)7-8-26(22,2)21(19)10-20(18)25(17)27(31)12-15-3-6-23(14)28(27)13-15/h4-5,14-16,19,21-23,29,31H,3,6-13H2,1-2H3/t14-,15+,16+,19+,21-,22-,23+,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.581 g/mol  logS: -4.53315  SlogP: 4.14057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240048  Sterimol/B1: 2.59208  Sterimol/B2: 3.44597  Sterimol/B3: 6.53589
  Sterimol/B4: 7.26313  Sterimol/L: 13.4101 
 
 Surface and Volume Properties
  Accessible surface: 597.506  Positive charged surface: 423.881  Negative charged surface: 173.625  Volume: 408.625
  Hydrophobic surface: 457.587  Hydrophilic surface: 139.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.