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CHEMBRIDGE-ZINC01209093

 MMsINC code: MMs00688202
Type: Neutral
Formula: C27H33NO3
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)NCC12CC3(CC(C1)CC(C3)C2)c1ccc(cc1)C
InChI:   InChI=1/C27H33NO3/c1-18-4-6-22(7-5-18)27-14-19-8-20(15-27)13-26(12-19,16-27)17-28-25(29)21-9-23(30-2)11-24(10-21)31-3/h4-7,9-11,19-20H,8,12-17H2,1-3H3,(H,28,29)/t19-,20+,26+,27-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.565 g/mol  logS: -7.32557  SlogP: 5.28022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299962  Sterimol/B1: 3.07395  Sterimol/B2: 3.62146  Sterimol/B3: 3.62762
  Sterimol/B4: 6.58801  Sterimol/L: 21.709 
 
 Surface and Volume Properties
  Accessible surface: 716.361  Positive charged surface: 521.043  Negative charged surface: 195.318  Volume: 421.125
  Hydrophobic surface: 660.798  Hydrophilic surface: 55.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.