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CHEMBRIDGE-ZINC02496266

 MMsINC code: MMs00711490
Type: Ionized
Formula: C9H16NO3-
SMILES:   O=C(NC(C(=O)[O-])C)CCCCC
InChI:   InChI=1/C9H17NO3/c1-3-4-5-6-8(11)10-7(2)9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=14.9435 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: 0.0421463  Sterimol/B1: 2.91312  Sterimol/B2: 3.09769  Sterimol/B3: 3.67803
  Sterimol/B4: 3.82158  Sterimol/L: 15.1654 
 
 Surface and Volume Properties
  Accessible surface: 428.064  Positive charged surface: 284.776  Negative charged surface: 143.288  Volume: 192.5
  Hydrophobic surface: 261.897  Hydrophilic surface: 166.167
 
 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:


MMs00711489
CHEMBRIDGE-ZINC02496266