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PUBCHEM-ZINC05113049

 MMsINC code: MMs03201439
Type: Neutral
Formula: C9H17NO4
SMILES:   OC(=O)C(N)CCCCCCC(O)=O
InChI:   InChI=1/C9H17NO4/c10-7(9(13)14)5-3-1-2-4-6-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.9539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -0.79125  SlogP: 0.8235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426973  Sterimol/B1: 2.59194  Sterimol/B2: 2.92131  Sterimol/B3: 3.0565
  Sterimol/B4: 4.05155  Sterimol/L: 15.7008 
 
 Surface and Volume Properties
  Accessible surface: 439.626  Positive charged surface: 304.494  Negative charged surface: 135.132  Volume: 198.25
  Hydrophobic surface: 195.954  Hydrophilic surface: 243.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03201440
PUBCHEM-ZINC05113049