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OAKWOOD-ZINC02505725

 MMsINC code: MMs02543740
Type: Ionized
Formula: C19H28NO6-
SMILES:   O(C(OCC)c1ccc(cc1)C(NC(OC(C)(C)C)=O)CC(=O)[O-])CC
InChI:   InChI=1/C19H29NO6/c1-6-24-17(25-7-2)14-10-8-13(9-11-14)15(12-16(21)22)20-18(23)26-19(3,4)5/h8-11,15,17H,6-7,12H2,1-5H3,(H,20,23)(H,21,22)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.434 g/mol  logS: -3.52166  SlogP: 2.655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071077  Sterimol/B1: 2.47232  Sterimol/B2: 2.47848  Sterimol/B3: 5.23415
  Sterimol/B4: 9.92321  Sterimol/L: 18.7059 
 
 Surface and Volume Properties
  Accessible surface: 700.474  Positive charged surface: 471.762  Negative charged surface: 228.712  Volume: 366.625
  Hydrophobic surface: 475.051  Hydrophilic surface: 225.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02543739
OAKWOOD-ZINC02505725