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PUBCHEM-ZINC02797288

 MMsINC code: MMs02929323
Type: Neutral
Formula: C18H23NO3
SMILES:   OC(=O)C1CC(C)=C(CC1C(=O)Nc1ccc(cc1)CC)C
InChI:   InChI=1/C18H23NO3/c1-4-13-5-7-14(8-6-13)19-17(20)15-9-11(2)12(3)10-16(15)18(21)22/h5-8,15-16H,4,9-10H2,1-3H3,(H,19,20)(H,21,22)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.16421  SlogP: 3.63467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451658  Sterimol/B1: 3.3146  Sterimol/B2: 3.68982  Sterimol/B3: 5.09031
  Sterimol/B4: 5.27222  Sterimol/L: 17.2233 
 
 Surface and Volume Properties
  Accessible surface: 567.764  Positive charged surface: 375.585  Negative charged surface: 192.179  Volume: 303.625
  Hydrophobic surface: 436.94  Hydrophilic surface: 130.824
 
 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


MMs02929324
PUBCHEM-ZINC02797288