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NCID-ZINC01570977

 MMsINC code: MMs02231188
Type: Ionized
Formula: C9H16NO3-
SMILES:   O=C(NC(CCCCC)C(=O)[O-])C
InChI:   InChI=1/C9H17NO3/c1-3-4-5-6-8(9(12)13)10-7(2)11/h8H,3-6H2,1-2H3,(H,10,11)(H,12,13)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=17.0701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -2.1014  SlogP: -0.1787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799677  Sterimol/B1: 2.57873  Sterimol/B2: 3.50113  Sterimol/B3: 4.24361
  Sterimol/B4: 5.82199  Sterimol/L: 12.3719 
 
 Surface and Volume Properties
  Accessible surface: 421.67  Positive charged surface: 274.766  Negative charged surface: 146.904  Volume: 190.375
  Hydrophobic surface: 275.214  Hydrophilic surface: 146.456
 
 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:


MMs02231187
NCID-ZINC01570977