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PUBCHEM-ZINC05413422

 MMsINC code: MMs03261308
Type: Ionized
Formula: C10H16NO3-
SMILES:   O=C(N)C(C(=O)[O-])C1CCCCCC1
InChI:   InChI=1/C10H17NO3/c11-9(12)8(10(13)14)7-5-3-1-2-4-6-7/h7-8H,1-6H2,(H2,11,12)(H,13,14)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=7.63192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -3.19836  SlogP: -0.1918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117431  Sterimol/B1: 2.671  Sterimol/B2: 3.42322  Sterimol/B3: 3.74755
  Sterimol/B4: 4.66951  Sterimol/L: 11.0948 
 
 Surface and Volume Properties
  Accessible surface: 385.773  Positive charged surface: 262.054  Negative charged surface: 123.718  Volume: 192
  Hydrophobic surface: 229.592  Hydrophilic surface: 156.181
 
 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:


MMs03261307
PUBCHEM-ZINC05413422