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PUBCHEM-ZINC05132709

 MMsINC code: MMs03207680
Type: Neutral
Formula: C18H23NO6
SMILES:   O1C2(C)C1(C\C(=C/C)\C(OC1C3N(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/b11-3+/t13-,14-,17+,18-/m1/s1

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Potential Energy
Epot(MMFF94)=129.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.383 g/mol  logS: -2.60276  SlogP: 0.3257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.231391  Sterimol/B1: 2.67201  Sterimol/B2: 3.78999  Sterimol/B3: 5.09493
  Sterimol/B4: 7.36397  Sterimol/L: 12.8319 
 
 Surface and Volume Properties
  Accessible surface: 499.531  Positive charged surface: 335.556  Negative charged surface: 163.975  Volume: 318.125
  Hydrophobic surface: 326.942  Hydrophilic surface: 172.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03207681
PUBCHEM-ZINC05132709