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APOLLO-ZINC00158115

 MMsINC code: MMs00044747
Type: Neutral
Formula: C8H11NO
SMILES:   O=C(N)C1C2CC(C1)C=C2
InChI:   InChI=1/C8H11NO/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H2,9,10)/t5-,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=33.9966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -0.97248  SlogP: 0.6839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287428  Sterimol/B1: 2.13888  Sterimol/B2: 3.0258  Sterimol/B3: 4.11477
  Sterimol/B4: 4.51461  Sterimol/L: 9.66818 
 
 Surface and Volume Properties
  Accessible surface: 318.303  Positive charged surface: 229.619  Negative charged surface: 88.684  Volume: 140.5
  Hydrophobic surface: 186.818  Hydrophilic surface: 131.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.