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MAYBRIDGE-ZINC00153514

 MMsINC code: MMs02142408
Type: Ionized
Formula: C11H16NO3-
SMILES:   O=C(N1CCC(CC1)C(=O)[O-])C1CCC1
InChI:   InChI=1/C11H17NO3/c13-10(8-2-1-3-8)12-6-4-9(5-7-12)11(14)15/h8-9H,1-7H2,(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=20.0774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.253 g/mol  logS: -1.04635  SlogP: -0.225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106261  Sterimol/B1: 2.87884  Sterimol/B2: 3.61668  Sterimol/B3: 3.83494
  Sterimol/B4: 3.89136  Sterimol/L: 13.1566 
 
 Surface and Volume Properties
  Accessible surface: 413.675  Positive charged surface: 163.839  Negative charged surface: 93.3053  Volume: 206.375
  Hydrophobic surface: 301.171  Hydrophilic surface: 112.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02142407
MAYBRIDGE-ZINC00153514