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PUBCHEM-ZINC06491632

 MMsINC code: MMs03765255
Type: Neutral
Formula: C24H39NO3
SMILES:   OC1CC2CC(=O)C3C4CCC(C(CCC(=O)N)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C24H39NO3/c1-14(4-7-21(25)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(26)12-15(23)13-20(22)27/h14-19,22,26H,4-13H2,1-3H3,(H2,25,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.58 g/mol  logS: -6.44076  SlogP: 4.0868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100703  Sterimol/B1: 2.19609  Sterimol/B2: 4.25158  Sterimol/B3: 4.60467
  Sterimol/B4: 6.80818  Sterimol/L: 18.1307 
 
 Surface and Volume Properties
  Accessible surface: 612.118  Positive charged surface: 444.815  Negative charged surface: 167.303  Volume: 396.75
  Hydrophobic surface: 387.509  Hydrophilic surface: 224.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.