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NCID-ZINC05133348

 MMsINC code: MMs02444457
Type: Neutral
Formula: C8H11NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)N
InChI:   InChI=1/C8H11NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H2,9,10)(H,11,12)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=8.36224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.18 g/mol  logS: 0.2036  SlogP: 0.1387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323905  Sterimol/B1: 2.50115  Sterimol/B2: 3.50973  Sterimol/B3: 4.2682
  Sterimol/B4: 4.60019  Sterimol/L: 9.67877 
 
 Surface and Volume Properties
  Accessible surface: 329.585  Positive charged surface: 228.819  Negative charged surface: 100.766  Volume: 155.375
  Hydrophobic surface: 148.615  Hydrophilic surface: 180.97
 
 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


MMs02444458
NCID-ZINC05133348