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VITASM-ZINC04681107

 MMsINC code: MMs03956284
Type: Neutral
Formula: C7H13NO4
SMILES:   O(CCNC(=O)CCC(O)=O)C
InChI:   InChI=1/C7H13NO4/c1-12-5-4-8-6(9)2-3-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)

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Potential Energy
Epot(MMFF94)=3.03975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: 0.33457  SlogP: -0.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346443  Sterimol/B1: 2.29133  Sterimol/B2: 2.39857  Sterimol/B3: 3.16565
  Sterimol/B4: 4.79505  Sterimol/L: 14.3366 
 
 Surface and Volume Properties
  Accessible surface: 396.899  Positive charged surface: 309.751  Negative charged surface: 87.148  Volume: 167.375
  Hydrophobic surface: 245.136  Hydrophilic surface: 151.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03956285
VITASM-ZINC04681107