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AURORAFEINCHEMIE-ZINC01628498

 MMsINC code: MMs00448665
Type: Neutral
Formula: C23H31O3P
SMILES:   [PH]1(Oc2c(cc(cc2C(C)(C)C)C)Cc2c(O1)c(cc(c2)C)C(C)(C)C)=O
InChI:   InChI=1/C23H31O3P/c1-14-9-16-13-17-10-15(2)12-19(23(6,7)8)21(17)26-27(24)25-20(16)18(11-14)22(3,4)5/h9-12,27H,13H2,1-8H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -8.1444  SlogP: 5.57991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199751  Sterimol/B1: 2.48331  Sterimol/B2: 2.54216  Sterimol/B3: 6.88115
  Sterimol/B4: 7.33859  Sterimol/L: 13.9494 
 
 Surface and Volume Properties
  Accessible surface: 611.405  Positive charged surface: 391.443  Negative charged surface: 219.962  Volume: 384.75
  Hydrophobic surface: 498.522  Hydrophilic surface: 112.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.