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NCID-ZINC01719940

 MMsINC code: MMs02344954
Type: Neutral
Formula: C12H18NO3PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(CCC)CCC
InChI:   InChI=1/C12H18NO3PS/c1-3-9-17(18,10-4-2)16-12-7-5-11(6-8-12)13(14)15/h5-8H,3-4,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.32 g/mol  logS: -4.16037  SlogP: 4.1881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620704  Sterimol/B1: 2.92257  Sterimol/B2: 3.30216  Sterimol/B3: 3.73354
  Sterimol/B4: 6.63597  Sterimol/L: 15.1773 
 
 Surface and Volume Properties
  Accessible surface: 493.031  Positive charged surface: 252.475  Negative charged surface: 240.556  Volume: 265
  Hydrophobic surface: 313.453  Hydrophilic surface: 179.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.