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NCID-ZINC01708490

 MMsINC code: MMs02336308
Type: Neutral
Formula: C16H16O3
SMILES:   Oc1c2c(ccc1)C(=O)C1C(CC(C)=C(C1)C)C2=O
InChI:   InChI=1/C16H16O3/c1-8-6-11-12(7-9(8)2)16(19)14-10(15(11)18)4-3-5-13(14)17/h3-5,11-12,17H,6-7H2,1-2H3/t11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.301 g/mol  logS: -2.37385  SlogP: 3.1338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193393  Sterimol/B1: 2.10932  Sterimol/B2: 3.58198  Sterimol/B3: 5.49264
  Sterimol/B4: 5.76805  Sterimol/L: 12.8242 
 
 Surface and Volume Properties
  Accessible surface: 450.749  Positive charged surface: 282.193  Negative charged surface: 168.557  Volume: 244.375
  Hydrophobic surface: 348.745  Hydrophilic surface: 102.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.