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PUBCHEM-ZINC00355043

 MMsINC code: MMs02661573
Type: Neutral
Formula: C15H17NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C15H17NO3/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(18)19/h2-3,6-9,12-13H,4-5H2,1H3,(H,16,17)(H,18,19)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -1.98819  SlogP: 2.60052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145597  Sterimol/B1: 3.05945  Sterimol/B2: 4.00696  Sterimol/B3: 4.31824
  Sterimol/B4: 5.35053  Sterimol/L: 13.2465 
 
 Surface and Volume Properties
  Accessible surface: 482.508  Positive charged surface: 306.969  Negative charged surface: 175.539  Volume: 253.25
  Hydrophobic surface: 361.014  Hydrophilic surface: 121.494
 
 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


MMs02661574
PUBCHEM-ZINC00355043