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PUBCHEM-ZINC03099515

 MMsINC code: MMs02993440
Type: Ionized
Formula: C13H18O2P-
SMILES:   P(C(C)C)(C(C)C)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C13H19O2P/c1-9(2)16(10(3)4)12-7-5-11(6-8-12)13(14)15/h5-10H,1-4H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.259 g/mol  logS: -2.61429  SlogP: 1.9741  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176268  Sterimol/B1: 2.33001  Sterimol/B2: 3.41676  Sterimol/B3: 3.94716
  Sterimol/B4: 7.29914  Sterimol/L: 12.8606 
 
 Surface and Volume Properties
  Accessible surface: 457.454  Positive charged surface: 267.131  Negative charged surface: 190.323  Volume: 247.25
  Hydrophobic surface: 292.324  Hydrophilic surface: 165.13
 
 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:


MMs02993439
PUBCHEM-ZINC03099515