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NCID-ZINC01623096

 MMsINC code: MMs02270572
Type: Ionized
Formula: C13H25NO5P-
SMILES:   P(OCCCC)(OCCCC)(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C13H26NO5P/c1-3-5-10-18-20(17,19-11-6-4-2)14-9-7-8-12(14)13(15)16/h12H,3-11H2,1-2H3,(H,15,16)/p-1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.0803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.319 g/mol  logS: -2.28132  SlogP: 0.872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641452  Sterimol/B1: 2.55029  Sterimol/B2: 3.12001  Sterimol/B3: 4.4094
  Sterimol/B4: 8.16443  Sterimol/L: 16.6778 
 
 Surface and Volume Properties
  Accessible surface: 569.171  Positive charged surface: 401.911  Negative charged surface: 167.26  Volume: 292.625
  Hydrophobic surface: 430.333  Hydrophilic surface: 138.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02270571
NCID-ZINC01623096