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CHEMBRIDGE-ZINC02109215

 MMsINC code: MMs00702499
Type: Neutral
Formula: C20H27NO3
SMILES:   OC(=O)C1CC(C)=C(CC1C(=O)Nc1ccc(cc1)CCCC)C
InChI:   InChI=1/C20H27NO3/c1-4-5-6-15-7-9-16(10-8-15)21-19(22)17-11-13(2)14(3)12-18(17)20(23)24/h7-10,17-18H,4-6,11-12H2,1-3H3,(H,21,22)(H,23,24)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -4.19465  SlogP: 4.41487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867983  Sterimol/B1: 3.07748  Sterimol/B2: 3.61425  Sterimol/B3: 4.39569
  Sterimol/B4: 7.18696  Sterimol/L: 16.3065 
 
 Surface and Volume Properties
  Accessible surface: 620.925  Positive charged surface: 425.082  Negative charged surface: 195.843  Volume: 338.5
  Hydrophobic surface: 499.828  Hydrophilic surface: 121.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00702500
CHEMBRIDGE-ZINC02109215