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BACHEM-ZINC02560913

 MMsINC code: MMs00484018
Type: Ionized
Formula: C7H12NO3-
SMILES:   O=C([O-])C(NC=O)CCCC
InChI:   InChI=1/C7H13NO3/c1-2-3-4-6(7(10)11)8-5-9/h5-6H,2-4H2,1H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=14.3388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.177 g/mol  logS: -1.4751  SlogP: -0.9589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110627  Sterimol/B1: 2.87626  Sterimol/B2: 2.92434  Sterimol/B3: 4.10569
  Sterimol/B4: 4.54164  Sterimol/L: 11.0394 
 
 Surface and Volume Properties
  Accessible surface: 359.178  Positive charged surface: 235.49  Negative charged surface: 123.688  Volume: 155.875
  Hydrophobic surface: 181.025  Hydrophilic surface: 178.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00484017
BACHEM-ZINC02560913