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IBS-ZINC04327087

 MMsINC code: MMs01884811
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-/m0/s1

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Potential Energy
Epot(MMFF94)=46.2301 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: 0.0402328  Sterimol/B1: 3.16414  Sterimol/B2: 4.30868  Sterimol/B3: 4.66419
  Sterimol/B4: 5.27516  Sterimol/L: 21.5535 
 
 Surface and Volume Properties
  Accessible surface: 695.21  Positive charged surface: 464.877  Negative charged surface: 230.333  Volume: 368.25
  Hydrophobic surface: 490.384  Hydrophilic surface: 204.826
 
 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


MMs01884812
IBS-ZINC04327087