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NANOSIN-ZINC02023798

 MMsINC code: MMs02201363
Type: Neutral
Formula: C27H50O6P2
SMILES:   P1(OCC2(CO1)COP(OC2)OC1CC(C)(C)C(C)C(C1)(C)C)OC1CC(C)(C)C(C)
C(C1)(C)C
InChI:   InChI=1/C27H50O6P2/c1-19-23(3,4)11-21(12-24(19,5)6)32-34-28-15-27(16-29-34)17-30-35(31-18-27)33-22-13-25(7,8)20(2)26(9,10)14-22/h19-22H,11-18H2,1-10H3/t19-,20-,21-,22+

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Potential Energy
Epot(MMFF94)=162.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.639 g/mol  logS: -8.78335  SlogP: 8.2552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0608055  Sterimol/B1: 3.04559  Sterimol/B2: 3.48287  Sterimol/B3: 6.18951
  Sterimol/B4: 8.29955  Sterimol/L: 21.1182 
 
 Surface and Volume Properties
  Accessible surface: 824.653  Positive charged surface: 619.037  Negative charged surface: 205.616  Volume: 522.375
  Hydrophobic surface: 588.315  Hydrophilic surface: 236.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.