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NCID-ZINC01661342

 MMsINC code: MMs02298476
Type: Neutral
Formula: C10H10O2
SMILES:   OC(=O)c1c2CCCc2ccc1
InChI:   InChI=1/C10H10O2/c11-10(12)9-6-2-4-7-3-1-5-8(7)9/h2,4,6H,1,3,5H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -2.7153  SlogP: 1.87344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527788  Sterimol/B1: 2.48523  Sterimol/B2: 2.65922  Sterimol/B3: 2.80123
  Sterimol/B4: 6.41654  Sterimol/L: 9.95552 
 
 Surface and Volume Properties
  Accessible surface: 348.579  Positive charged surface: 222.75  Negative charged surface: 125.829  Volume: 159.375
  Hydrophobic surface: 260.136  Hydrophilic surface: 88.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02298477
NCID-ZINC01661342