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NCID-ZINC01721568

 MMsINC code: MMs02346300
Type: Neutral
Formula: C8H10O2
SMILES:   OC(=O)C=1C2CC(C=1)CC2
InChI:   InChI=1/C8H10O2/c9-8(10)7-4-5-1-2-6(7)3-5/h4-6H,1-3H2,(H,9,10)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=31.9923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.166 g/mol  logS: -1.77154  SlogP: 1.4273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299159  Sterimol/B1: 2.46551  Sterimol/B2: 3.58645  Sterimol/B3: 3.9138
  Sterimol/B4: 4.67074  Sterimol/L: 9.57765 
 
 Surface and Volume Properties
  Accessible surface: 312.69  Positive charged surface: 217.446  Negative charged surface: 95.2441  Volume: 135.75
  Hydrophobic surface: 203.06  Hydrophilic surface: 109.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02346301
NCID-ZINC01721568