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NCID-ZINC01855665

 MMsINC code: MMs02371918
Type: Neutral
Formula: C28H30O3
SMILES:   O(C(=O)c1c2CC3(Cc4c(C3)cc3c(CCCC3)c4C=O)Cc2cc2c1CCCC2)C
InChI:   InChI=1/C28H30O3/c1-31-27(30)26-22-9-5-3-7-18(22)11-20-13-28(15-24(20)26)12-19-10-17-6-2-4-8-21(17)25(16-29)23(19)14-28/h10-11,16H,2-9,12-15H2,1H3/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.545 g/mol  logS: -9.27548  SlogP: 4.92686  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0836615  Sterimol/B1: 2.03761  Sterimol/B2: 3.98504  Sterimol/B3: 4.98525
  Sterimol/B4: 9.26311  Sterimol/L: 18.9389 
 
 Surface and Volume Properties
  Accessible surface: 699.057  Positive charged surface: 514.902  Negative charged surface: 184.155  Volume: 414.875
  Hydrophobic surface: 617.454  Hydrophilic surface: 81.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.