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ACROSORGANICS-ZINC03953846

 MMsINC code: MMs00016409
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+/m1/s1

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Potential Energy
Epot(MMFF94)=55.6867 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: 0.447408  Sterimol/B1: 2.75625  Sterimol/B2: 3.49525  Sterimol/B3: 3.78937
  Sterimol/B4: 4.69118  Sterimol/L: 9.35438 
 
 Surface and Volume Properties
  Accessible surface: 314.626  Positive charged surface: 229.102  Negative charged surface: 85.5239  Volume: 145.375
  Hydrophobic surface: 176.576  Hydrophilic surface: 138.05
 
 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.