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PUBCHEM-ZINC05132709

 MMsINC code: MMs03207681
Type: Ionized
Formula: C18H24NO6+
SMILES:   O1C2(C)C1(C\C(=C/C)\C(OC1C3[NH+](CC1)CC=C3COC2=O)=O)CO
InChI:   InChI=1/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/p+1/b11-3+/t13-,14-,17+,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.391 g/mol  logS: -2.57837  SlogP: -1.0914  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.248354  Sterimol/B1: 2.49019  Sterimol/B2: 4.11424  Sterimol/B3: 5.26932
  Sterimol/B4: 7.87245  Sterimol/L: 12.942 
 
 Surface and Volume Properties
  Accessible surface: 523.506  Positive charged surface: 367.037  Negative charged surface: 156.47  Volume: 328.125
  Hydrophobic surface: 327.271  Hydrophilic surface: 196.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03207680
PUBCHEM-ZINC05132709