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NCID-ZINC01707378

MMsINC code: MMs02335622

Type: Neutral
Formula: C13H17NO4
SMILES:   O(CC(=O)NC(Cc1ccccc1)C(O)=O)CC
InChI:   InChI=1/C13H17NO4/c1-2-18-9-12(15)14-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)(H,16,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.3181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.282 g/mol  logS: -2.05817  SlogP: 0.83497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100064  Sterimol/B1: 2.72984  Sterimol/B2: 4.29477  Sterimol/B3: 4.85241
  Sterimol/B4: 6.86804  Sterimol/L: 13.6704 
 
 Surface and Volume Properties
  Accessible surface: 507.098  Positive charged surface: 325.353  Negative charged surface: 181.745  Volume: 244.625
  Hydrophobic surface: 352.392  Hydrophilic surface: 154.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02335623
NCID-ZINC01707378