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IFLAB-ZINC03865077

 MMsINC code: MMs02005587
Type: Neutral
Formula: C27H45O4P
SMILES:   P(OC1CC(CCC1C(C)C)C)(OC1CC(CCC1C(C)C)C)(=O)C(O)c1ccccc1
InChI:   InChI=1/C27H45O4P/c1-18(2)23-14-12-20(5)16-25(23)30-32(29,27(28)22-10-8-7-9-11-22)31-26-17-21(6)13-15-24(26)19(3)4/h7-11,18-21,23-28H,12-17H2,1-6H3/t20-,21+,23-,24-,25-,26-,27+,32-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.627 g/mol  logS: -7.49461  SlogP: 6.8507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254804  Sterimol/B1: 4.57152  Sterimol/B2: 4.9581  Sterimol/B3: 6.17537
  Sterimol/B4: 6.78787  Sterimol/L: 14.8534 
 
 Surface and Volume Properties
  Accessible surface: 655.688  Positive charged surface: 455.553  Negative charged surface: 200.136  Volume: 481.875
  Hydrophobic surface: 536.534  Hydrophilic surface: 119.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.