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PUBCHEM-ZINC02030276

 MMsINC code: MMs02858833
Type: Neutral
Formula: C6H11NO3
SMILES:   OC(=O)C(NC(=O)CC)C
InChI:   InChI=1/C6H11NO3/c1-3-5(8)7-4(2)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: -0.29529  SlogP: -0.0143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836235  Sterimol/B1: 2.57196  Sterimol/B2: 3.27137  Sterimol/B3: 3.51239
  Sterimol/B4: 3.7967  Sterimol/L: 11.6486 
 
 Surface and Volume Properties
  Accessible surface: 340.247  Positive charged surface: 227.432  Negative charged surface: 112.815  Volume: 139.125
  Hydrophobic surface: 166.112  Hydrophilic surface: 174.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02858834
PUBCHEM-ZINC02030276