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SIAL-ZINC04827999

 MMsINC code: MMs03926189
Type: Neutral
Formula: C9H13NO2
SMILES:   OC(=O)C1C2CCC(C=C2)C1N
InChI:   InChI=1/C9H13NO2/c10-8-6-3-1-5(2-4-6)7(8)9(11)12/h1,3,5-8H,2,4,10H2,(H,11,12)/t5-,6+,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=52.2773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.06767  SlogP: 0.6105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.448762  Sterimol/B1: 2.1057  Sterimol/B2: 3.01229  Sterimol/B3: 4.70263
  Sterimol/B4: 4.83244  Sterimol/L: 9.63947 
 
 Surface and Volume Properties
  Accessible surface: 332.113  Positive charged surface: 244.224  Negative charged surface: 87.8888  Volume: 160
  Hydrophobic surface: 189.416  Hydrophilic surface: 142.697
 
 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.