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NCID-ZINC04782987

 MMsINC code: MMs02405450
Type: Neutral
Formula: C16H31O6P
SMILES:   P(OCC1OC1C)(OCC1OC1C)(OC(CCCCC)CC)=O
InChI:   InChI=1/C16H31O6P/c1-5-7-8-9-14(6-2)22-23(17,18-10-15-12(3)20-15)19-11-16-13(4)21-16/h12-16H,5-11H2,1-4H3/t12-,13-,14-,15-,16+,23-/m0/s1

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Potential Energy
Epot(MMFF94)=10.4372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.392 g/mol  logS: -3.70694  SlogP: 3.0076  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.224957  Sterimol/B1: 2.54233  Sterimol/B2: 6.46045  Sterimol/B3: 7.16754
  Sterimol/B4: 7.55783  Sterimol/L: 15.6603 
 
 Surface and Volume Properties
  Accessible surface: 683.524  Positive charged surface: 462.703  Negative charged surface: 220.821  Volume: 350.5
  Hydrophobic surface: 560.648  Hydrophilic surface: 122.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.