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NCID-ZINC01561691

 MMsINC code: MMs02223826
Type: Ionized
Formula: C9H16NO3-
SMILES:   O=C(N)CCCCCCCC(=O)[O-]
InChI:   InChI=1/C9H17NO3/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H2,10,11)(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.92535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -1.83843  SlogP: -0.0477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275741  Sterimol/B1: 2.37076  Sterimol/B2: 2.37164  Sterimol/B3: 3.0318
  Sterimol/B4: 3.06215  Sterimol/L: 16.3317 
 
 Surface and Volume Properties
  Accessible surface: 433.38  Positive charged surface: 298.208  Negative charged surface: 135.172  Volume: 189.375
  Hydrophobic surface: 224.172  Hydrophilic surface: 209.208
 
 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:


MMs02223825
NCID-ZINC01561691