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NCID-ZINC01570948

 MMsINC code: MMs02231160
Type: Neutral
Formula: C12H17NO4
SMILES:   O(C(=O)c1c(CCC(O)=O)c([nH]c1C)C)CC
InChI:   InChI=1/C12H17NO4/c1-4-17-12(16)11-8(3)13-7(2)9(11)5-6-10(14)15/h13H,4-6H2,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -1.07661  SlogP: 1.82541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132775  Sterimol/B1: 2.56784  Sterimol/B2: 4.21641  Sterimol/B3: 4.52023
  Sterimol/B4: 7.03231  Sterimol/L: 11.7487 
 
 Surface and Volume Properties
  Accessible surface: 488.368  Positive charged surface: 317.417  Negative charged surface: 170.951  Volume: 232.25
  Hydrophobic surface: 302.481  Hydrophilic surface: 185.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02231161
NCID-ZINC01570948