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ACROSORGANICS-ZINC02512434

 MMsINC code: MMs00013808
Type: Neutral
Formula: C8H11NO2
SMILES:   OC(=O)C1C2CC(C=C2)C1N
InChI:   InChI=1/C8H11NO2/c9-7-5-2-1-4(3-5)6(7)8(10)11/h1-2,4-7H,3,9H2,(H,10,11)/t4-,5+,6+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=44.4486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: 0.44755  SlogP: 0.2204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310655  Sterimol/B1: 2.1517  Sterimol/B2: 3.56203  Sterimol/B3: 3.8695
  Sterimol/B4: 4.54309  Sterimol/L: 9.62961 
 
 Surface and Volume Properties
  Accessible surface: 319.594  Positive charged surface: 220.781  Negative charged surface: 98.8128  Volume: 146.25
  Hydrophobic surface: 165.069  Hydrophilic surface: 154.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.