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PUBCHEM-ZINC02540752

MMsINC code: MMs02896537

Type: Ionized
Formula: C20H30NO5-
SMILES:   O(C(Cc1ccccc1)C(=O)[O-])CC(NC(OC(C)(C)C)=O)C(CC)C
InChI:   InChI=1/C20H31NO5/c1-6-14(2)16(21-19(24)26-20(3,4)5)13-25-17(18(22)23)12-15-10-8-7-9-11-15/h7-11,14,16-17H,6,12-13H2,1-5H3,(H,21,24)(H,22,23)/p-1/t14-,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.5933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.462 g/mol  logS: -4.29583  SlogP: 2.30357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875138  Sterimol/B1: 2.33599  Sterimol/B2: 2.49134  Sterimol/B3: 5.15393
  Sterimol/B4: 9.58463  Sterimol/L: 17.3968 
 
 Surface and Volume Properties
  Accessible surface: 654.31  Positive charged surface: 426.268  Negative charged surface: 228.043  Volume: 373.625
  Hydrophobic surface: 492.933  Hydrophilic surface: 161.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02896536
PUBCHEM-ZINC02540752