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MMsINC code: MMs01879411

Type: Ionized
Formula: C₁₇H₁₃O₆-

SMILES:

o1c(ccc1\C=C\1/Oc2c(ccc(OC(C(=O)[O-])C)c2)C/1=O)C

InChI:

InChI=1/C17H14O6/c1-9-3-4-11(21-9)8-15-16(18)13-6-5-12(7-14(13)23-15)22-10(2)17(19)20/h3-8,10H,1-2H3,(H,19,20)/p-1/b15-8-/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.116 kcal/mol

Physical Properties
Molecular Weight: 313.285 g/mol	logS: -5.24733	SlogP: 1.72142	Reactive groups: 1

Topological Properties
Globularity: 0.0243774	Sterimol/B1: 2.01106	Sterimol/B2: 3.23022	Sterimol/B3: 3.97977
Sterimol/B4: 8.31739	Sterimol/L: 16.5664

Surface and Volume Properties
Accessible surface: 562.906	Positive charged surface: 297.277	Negative charged surface: 265.629	Volume: 280.75
Hydrophobic surface: 405.401	Hydrophilic surface: 157.505

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01879410
IBS-ZINC04085049