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APOLLO-ZINC00337835

 MMsINC code: MMs00048711
Type: Neutral
Formula: C10H10O2
SMILES:   OC(=O)C1Cc2c(C1)cccc2
InChI:   InChI=1/C10H10O2/c11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -1.3561  SlogP: 1.48594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517  Sterimol/B1: 2.5949  Sterimol/B2: 3.15871  Sterimol/B3: 3.31804
  Sterimol/B4: 4.56479  Sterimol/L: 11.589 
 
 Surface and Volume Properties
  Accessible surface: 354.453  Positive charged surface: 211.372  Negative charged surface: 143.082  Volume: 159.875
  Hydrophobic surface: 263.631  Hydrophilic surface: 90.822
 
 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


MMs00048712
APOLLO-ZINC00337835