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VITASM-ZINC04590172

MMsINC code: MMs03953214

Type: Ionized
Formula: C20H26NO5-
SMILES:   O(C(=O)CC(NC(=O)C1CCCCC1C(=O)[O-])c1cc(ccc1C)C)C
InChI:   InChI=1/C20H27NO5/c1-12-8-9-13(2)16(10-12)17(11-18(22)26-3)21-19(23)14-6-4-5-7-15(14)20(24)25/h8-10,14-15,17H,4-7,11H2,1-3H3,(H,21,23)(H,24,25)/p-1/t14-,15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.9842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.43 g/mol  logS: -4.12101  SlogP: 1.67564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.209333  Sterimol/B1: 2.18894  Sterimol/B2: 2.46397  Sterimol/B3: 6.81047
  Sterimol/B4: 7.51094  Sterimol/L: 14.6091 
 
 Surface and Volume Properties
  Accessible surface: 582.193  Positive charged surface: 392.559  Negative charged surface: 189.633  Volume: 352.5
  Hydrophobic surface: 486.44  Hydrophilic surface: 95.753
 
 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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Parent related molecule:


MMs03953213
VITASM-ZINC04590172