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NCID-ZINC01602177

 MMsINC code: MMs02255057
Type: Neutral
Formula: C7H11NO3
SMILES:   OC(=O)C1CC(CC1)C(=O)N
InChI:   InChI=1/C7H11NO3/c8-6(9)4-1-2-5(3-4)7(10)11/h4-5H,1-3H2,(H2,8,9)(H,10,11)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=9.03648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.13205  SlogP: -0.0274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114032  Sterimol/B1: 2.29783  Sterimol/B2: 2.95593  Sterimol/B3: 3.12737
  Sterimol/B4: 4.64493  Sterimol/L: 11.3575 
 
 Surface and Volume Properties
  Accessible surface: 333.456  Positive charged surface: 228.213  Negative charged surface: 105.243  Volume: 143.75
  Hydrophobic surface: 142.595  Hydrophilic surface: 190.861
 
 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


MMs02255058
NCID-ZINC01602177