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IBS-ZINC04327087

 MMsINC code: MMs01884812
Type: Ionized
Formula: C18H27NO6P-
SMILES:   P(=O)([O-])(CC(CC(C)C)C(OCC)=O)CNC(OCc1ccccc1)=O
InChI:   InChI=1/C18H28NO6P/c1-4-24-17(20)16(10-14(2)3)12-26(22,23)13-19-18(21)25-11-15-8-6-5-7-9-15/h5-9,14,16H,4,10-13H2,1-3H3,(H,19,21)(H,22,23)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.32401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.389 g/mol  logS: -3.17068  SlogP: 1.9303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686919  Sterimol/B1: 3.25948  Sterimol/B2: 3.82596  Sterimol/B3: 5.39227
  Sterimol/B4: 6.9333  Sterimol/L: 19.3787 
 
 Surface and Volume Properties
  Accessible surface: 701.154  Positive charged surface: 441.718  Negative charged surface: 259.437  Volume: 367.5
  Hydrophobic surface: 496.538  Hydrophilic surface: 204.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01884811
IBS-ZINC04327087