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NCID-ZINC01610639

 MMsINC code: MMs02261481
Type: Neutral
Formula: C13H16O3
SMILES:   OC(=O)Cc1c(C)c(C(=O)C)c(cc1C)C
InChI:   InChI=1/C13H16O3/c1-7-5-8(2)13(10(4)14)9(3)11(7)6-12(15)16/h5H,6H2,1-4H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.268 g/mol  logS: -3.14978  SlogP: 2.44153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112134  Sterimol/B1: 2.26763  Sterimol/B2: 2.43054  Sterimol/B3: 3.9874
  Sterimol/B4: 6.48368  Sterimol/L: 12.0236 
 
 Surface and Volume Properties
  Accessible surface: 425.501  Positive charged surface: 246.779  Negative charged surface: 178.723  Volume: 222.625
  Hydrophobic surface: 311.371  Hydrophilic surface: 114.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02261482
NCID-ZINC01610639