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NCID-ZINC05495806

 MMsINC code: MMs02467274
Type: Neutral
Formula: C14H16O3
SMILES:   O1C2C3(C(CC=CC3CC1=O)C(=CC2=O)C)C
InChI:   InChI=1/C14H16O3/c1-8-6-11(15)13-14(2)9(7-12(16)17-13)4-3-5-10(8)14/h3-4,6,9-10,13H,5,7H2,1-2H3/t9-,10-,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.279 g/mol  logS: -1.98697  SlogP: 2.0295  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.197714  Sterimol/B1: 2.85933  Sterimol/B2: 3.98618  Sterimol/B3: 5.09557
  Sterimol/B4: 5.44016  Sterimol/L: 11.43 
 
 Surface and Volume Properties
  Accessible surface: 397.911  Positive charged surface: 230.984  Negative charged surface: 166.926  Volume: 219.625
  Hydrophobic surface: 253.736  Hydrophilic surface: 144.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.