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NCID-ZINC01631052

 MMsINC code: MMs02276115
Type: Neutral
Formula: C9H17NO4
SMILES:   OC(=O)C(N)C(CCCC)CC(O)=O
InChI:   InChI=1/C9H17NO4/c1-2-3-4-6(5-7(11)12)8(10)9(13)14/h6,8H,2-5,10H2,1H3,(H,11,12)(H,13,14)/t6-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -1.1047  SlogP: 0.6794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13884  Sterimol/B1: 2.84794  Sterimol/B2: 3.78885  Sterimol/B3: 4.18141
  Sterimol/B4: 4.40945  Sterimol/L: 13.0122 
 
 Surface and Volume Properties
  Accessible surface: 406.563  Positive charged surface: 279.216  Negative charged surface: 127.347  Volume: 194.5
  Hydrophobic surface: 188.6  Hydrophilic surface: 217.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02276116
NCID-ZINC01631052