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NCID-ZINC00397137

 MMsINC code: MMs02215629
Type: Ionized
Formula: C9H16NO3-
SMILES:   O=C(N)C(C(C)C)(C(C)C)C(=O)[O-]
InChI:   InChI=1/C9H17NO3/c1-5(2)9(6(3)4,7(10)11)8(12)13/h5-6H,1-4H3,(H2,10,11)(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=14.0898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -2.47173  SlogP: -0.48  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381328  Sterimol/B1: 3.69307  Sterimol/B2: 4.27978  Sterimol/B3: 4.45077
  Sterimol/B4: 4.4807  Sterimol/L: 9.74329 
 
 Surface and Volume Properties
  Accessible surface: 361.752  Positive charged surface: 225.593  Negative charged surface: 136.159  Volume: 186.75
  Hydrophobic surface: 179.405  Hydrophilic surface: 182.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02215628
NCID-ZINC00397137