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IBS-ZINC02310427

 MMsINC code: MMs01829330
Type: Ionized
Formula: C12H28N2O2P-
SMILES:   P(=O)([O-])(CNCCCCC)CNCCCCC
InChI:   InChI=1/C12H29N2O2P/c1-3-5-7-9-13-11-17(15,16)12-14-10-8-6-4-2/h13-14H,3-12H2,1-2H3,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.342 g/mol  logS: -1.14688  SlogP: 1.0292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323031  Sterimol/B1: 2.68326  Sterimol/B2: 3.01824  Sterimol/B3: 3.52528
  Sterimol/B4: 7.31975  Sterimol/L: 18.3025 
 
 Surface and Volume Properties
  Accessible surface: 576.398  Positive charged surface: 445.316  Negative charged surface: 131.083  Volume: 282.25
  Hydrophobic surface: 446.842  Hydrophilic surface: 129.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01829329
IBS-ZINC02310427