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APOLLO-ZINC00154283

 MMsINC code: MMs00044397
Type: Neutral
Formula: C9H13NO2
SMILES:   OC(=O)CC(n1cccc1)(C)C
InChI:   InChI=1/C9H13NO2/c1-9(2,7-8(11)12)10-5-3-4-6-10/h3-6H,7H2,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=27.4543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.25429  SlogP: 2.0094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16293  Sterimol/B1: 2.3758  Sterimol/B2: 2.38462  Sterimol/B3: 4.87003
  Sterimol/B4: 4.87343  Sterimol/L: 11.5944 
 
 Surface and Volume Properties
  Accessible surface: 356.739  Positive charged surface: 211.874  Negative charged surface: 144.865  Volume: 172.5
  Hydrophobic surface: 215.619  Hydrophilic surface: 141.12
 
 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


MMs00044398
APOLLO-ZINC00154283