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NCID-ZINC01631050

 MMsINC code: MMs02276111
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)=40.5571 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: 0.159466  Sterimol/B1: 2.94834  Sterimol/B2: 3.30928  Sterimol/B3: 4.0895
  Sterimol/B4: 4.57518  Sterimol/L: 13.0475 
 
 Surface and Volume Properties
  Accessible surface: 407.685  Positive charged surface: 284.458  Negative charged surface: 123.226  Volume: 193.375
  Hydrophobic surface: 176.397  Hydrophilic surface: 231.288
 
 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


MMs02276112
NCID-ZINC01631050