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COMGENEX-ZINC06734568

MMsINC code: MMs01197227

Type: Neutral
Formula: C21H27NO5
SMILES:   O(C(C(=O)c1c(C)c(n(CC)c1C)C(OCC)=O)C)c1ccccc1OC
InChI:   InChI=1/C21H27NO5/c1-7-22-14(4)18(13(3)19(22)21(24)26-8-2)20(23)15(5)27-17-12-10-9-11-16(17)25-6/h9-12,15H,7-8H2,1-6H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.449 g/mol  logS: -3.91226  SlogP: 4.22674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826048  Sterimol/B1: 2.25118  Sterimol/B2: 3.61717  Sterimol/B3: 5.9378
  Sterimol/B4: 7.2155  Sterimol/L: 19.074 
 
 Surface and Volume Properties
  Accessible surface: 658.893  Positive charged surface: 443.24  Negative charged surface: 215.653  Volume: 373.25
  Hydrophobic surface: 529.184  Hydrophilic surface: 129.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.