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NCID-ZINC01702774

 MMsINC code: MMs02332012
Type: Neutral
Formula: C9H17NO4
SMILES:   O(C(=O)CC(N)CC(OCC)=O)CC
InChI:   InChI=1/C9H17NO4/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h7H,3-6,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -0.5165  SlogP: 0.2201  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0338493  Sterimol/B1: 2.69749  Sterimol/B2: 2.77506  Sterimol/B3: 3.29096
  Sterimol/B4: 3.71055  Sterimol/L: 16.9289 
 
 Surface and Volume Properties
  Accessible surface: 461.313  Positive charged surface: 345.288  Negative charged surface: 116.025  Volume: 202.75
  Hydrophobic surface: 300.347  Hydrophilic surface: 160.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02332013
NCID-ZINC01702774