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NCID-ZINC01558796

 MMsINC code: MMs02221712
Type: Neutral
Formula: C12H15NO5
SMILES:   O(C)c1ccc(cc1)C(C(N)C(O)=O)CC(O)=O
InChI:   InChI=1/C12H15NO5/c1-18-8-4-2-7(3-5-8)9(6-10(14)15)11(13)12(16)17/h2-5,9,11H,6,13H2,1H3,(H,14,15)(H,16,17)/t9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.254 g/mol  logS: -0.90981  SlogP: 0.6654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185415  Sterimol/B1: 2.57005  Sterimol/B2: 4.78422  Sterimol/B3: 4.91182
  Sterimol/B4: 5.84216  Sterimol/L: 12.8604 
 
 Surface and Volume Properties
  Accessible surface: 450.618  Positive charged surface: 314.189  Negative charged surface: 136.429  Volume: 230.625
  Hydrophobic surface: 226.896  Hydrophilic surface: 223.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02221713
NCID-ZINC01558796