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NCID-ZINC01718962

 MMsINC code: MMs02344185
Type: Neutral
Formula: C13H16O3
SMILES:   OC(=O)C(CC(=O)c1cc(ccc1C)C)C
InChI:   InChI=1/C13H16O3/c1-8-4-5-9(2)11(6-8)12(14)7-10(3)13(15)16/h4-6,10H,7H2,1-3H3,(H,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.268 g/mol  logS: -2.59908  SlogP: 2.59694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052522  Sterimol/B1: 2.09338  Sterimol/B2: 2.79636  Sterimol/B3: 3.16135
  Sterimol/B4: 7.54395  Sterimol/L: 13.281 
 
 Surface and Volume Properties
  Accessible surface: 445.981  Positive charged surface: 279.154  Negative charged surface: 166.827  Volume: 220.25
  Hydrophobic surface: 324.01  Hydrophilic surface: 121.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02344186
NCID-ZINC01718962