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COMGENEX-ZINC06771638

 MMsINC code: MMs01204619
Type: Neutral
Formula: C25H33NO5
SMILES:   O(Cc1ccccc1)C1CC(OCc2ccccc2)(CC(O)C1O)C(=O)NCC(C)C
InChI:   InChI=1/C25H33NO5/c1-18(2)15-26-24(29)25(31-17-20-11-7-4-8-12-20)13-21(27)23(28)22(14-25)30-16-19-9-5-3-6-10-19/h3-12,18,21-23,27-28H,13-17H2,1-2H3,(H,26,29)/t21-,22+,23-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.541 g/mol  logS: -4.46224  SlogP: 3.348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177291  Sterimol/B1: 2.26046  Sterimol/B2: 3.72624  Sterimol/B3: 6.21271
  Sterimol/B4: 10.0362  Sterimol/L: 18.213 
 
 Surface and Volume Properties
  Accessible surface: 741.684  Positive charged surface: 468.516  Negative charged surface: 273.168  Volume: 429.75
  Hydrophobic surface: 589.894  Hydrophilic surface: 151.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.