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PUBCHEM-ZINC03755783

 MMsINC code: MMs03070927
Type: Neutral
Formula: C27H29NO3
SMILES:   O(c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1cc(cc(c1)C)C)c1ccccc1
InChI:   InChI=1/C27H29NO3/c1-19-15-20(2)17-23(16-19)26(28-13-11-21(12-14-28)27(29)30)22-7-6-10-25(18-22)31-24-8-4-3-5-9-24/h3-10,15-18,21,26H,11-14H2,1-2H3,(H,29,30)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.533 g/mol  logS: -6.05948  SlogP: 6.07724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122242  Sterimol/B1: 2.18339  Sterimol/B2: 4.25598  Sterimol/B3: 6.59611
  Sterimol/B4: 9.69611  Sterimol/L: 17.9672 
 
 Surface and Volume Properties
  Accessible surface: 716.925  Positive charged surface: 462.284  Negative charged surface: 254.641  Volume: 421.5
  Hydrophobic surface: 626.989  Hydrophilic surface: 89.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.