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KEYORGANICS-ZINC03880974

 MMsINC code: MMs02113868
Type: Neutral
Formula: C27H27NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(O)=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C27H27NO4/c1-17(2)18-11-13-19(14-12-18)25(15-26(29)30)28-27(31)32-16-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-14,17,24-25H,15-16H2,1-2H3,(H,28,31)(H,29,30)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.516 g/mol  logS: -7.24266  SlogP: 5.96  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366877  Sterimol/B1: 2.60539  Sterimol/B2: 4.65649  Sterimol/B3: 5.27449
  Sterimol/B4: 7.90494  Sterimol/L: 20.299 
 
 Surface and Volume Properties
  Accessible surface: 750.444  Positive charged surface: 446.27  Negative charged surface: 293.763  Volume: 424.75
  Hydrophobic surface: 585.073  Hydrophilic surface: 165.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02113869
KEYORGANICS-ZINC03880974