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IBS-ZINC04327089

 MMsINC code: MMs01884813
Type: Neutral
Formula: C18H28NO6P
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)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=62.4955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.397 g/mol  logS: -3.09916  SlogP: 2.5623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07805  Sterimol/B1: 2.43011  Sterimol/B2: 2.5721  Sterimol/B3: 6.36061
  Sterimol/B4: 8.19881  Sterimol/L: 20.4229 
 
 Surface and Volume Properties
  Accessible surface: 694.718  Positive charged surface: 466.927  Negative charged surface: 227.791  Volume: 367.125
  Hydrophobic surface: 494.076  Hydrophilic surface: 200.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01884814
IBS-ZINC04327089