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PUBCHEM-ZINC05967067

 MMsINC code: MMs03466877
Type: Neutral
Formula: C7H13NO4
SMILES:   OC1CC(N(CC1O)C)C(O)=O
InChI:   InChI=1/C7H13NO4/c1-8-3-6(10)5(9)2-4(8)7(11)12/h4-6,9-10H,2-3H2,1H3,(H,11,12)/t4-,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: 0.5702  SlogP: -1.5031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121091  Sterimol/B1: 2.43722  Sterimol/B2: 2.83402  Sterimol/B3: 2.93815
  Sterimol/B4: 5.83782  Sterimol/L: 10.115 
 
 Surface and Volume Properties
  Accessible surface: 346.721  Positive charged surface: 263.668  Negative charged surface: 83.0534  Volume: 156.625
  Hydrophobic surface: 171.315  Hydrophilic surface: 175.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.