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NCID-ZINC01582334

 MMsINC code: MMs02239433
Type: Neutral
Formula: C7H11NO2
SMILES:   OC(=O)C(N)C1CCC=C1
InChI:   InChI=1/C7H11NO2/c8-6(7(9)10)5-3-1-2-4-5/h1,3,5-6H,2,4,8H2,(H,9,10)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=34.4064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: -0.08602  SlogP: 0.3645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270788  Sterimol/B1: 2.87325  Sterimol/B2: 3.34494  Sterimol/B3: 3.75826
  Sterimol/B4: 3.94315  Sterimol/L: 9.72295 
 
 Surface and Volume Properties
  Accessible surface: 322.729  Positive charged surface: 220.714  Negative charged surface: 102.016  Volume: 138.875
  Hydrophobic surface: 158.768  Hydrophilic surface: 163.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.