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NANOSIN-ZINC02023373

 MMsINC code: MMs02201286
Type: Ionized
Formula: C12H26O2P-
SMILES:   P(=O)([O-])(CCCCCC)CCCCCC
InChI:   InChI=1/C12H27O2P/c1-3-5-7-9-11-15(13,14)12-10-8-6-4-2/h3-12H2,1-2H3,(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.26723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.312 g/mol  logS: -3.23244  SlogP: 2.7152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206397  Sterimol/B1: 2.84115  Sterimol/B2: 3.13399  Sterimol/B3: 3.135
  Sterimol/B4: 3.57869  Sterimol/L: 20.13 
 
 Surface and Volume Properties
  Accessible surface: 543.582  Positive charged surface: 404.823  Negative charged surface: 138.76  Volume: 258.875
  Hydrophobic surface: 437.72  Hydrophilic surface: 105.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02201285
NANOSIN-ZINC02023373