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NANOSIN-ZINC04756112

 MMsINC code: MMs02212348
Type: Neutral
Formula: C9H21O2P
SMILES:   P(=O)(C(C)C)(C(C)C)COCC
InChI:   InChI=1/C9H21O2P/c1-6-11-7-12(10,8(2)3)9(4)5/h8-9H,6-7H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.239 g/mol  logS: -0.58645  SlogP: 2.0901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177406  Sterimol/B1: 3.34572  Sterimol/B2: 3.47384  Sterimol/B3: 3.59293
  Sterimol/B4: 5.66902  Sterimol/L: 11.4416 
 
 Surface and Volume Properties
  Accessible surface: 406.199  Positive charged surface: 292.459  Negative charged surface: 113.741  Volume: 207.875
  Hydrophobic surface: 293.026  Hydrophilic surface: 113.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.