MMsINC Database Search


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MMsINC code: MMs01941270

Type: Ionized
Formula: C₁₅H₈ClO₆-

SMILES:

Clc1cc2c(Oc3c(C2=O)c(O)cc(OCC(=O)[O-])c3)cc1

InChI:

InChI=1/C15H9ClO6/c16-7-1-2-11-9(3-7)15(20)14-10(17)4-8(5-12(14)22-11)21-6-13(18)19/h1-5,17H,6H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7456 kcal/mol

Physical Properties
Molecular Weight: 319.676 g/mol	logS: -4.68565	SlogP: 1.511	Reactive groups: 0

Topological Properties
Globularity: 0.0100636	Sterimol/B1: 2.95352	Sterimol/B2: 2.95381	Sterimol/B3: 2.98197
Sterimol/B4: 6.26038	Sterimol/L: 16.9092

Surface and Volume Properties
Accessible surface: 500.853	Positive charged surface: 221.383	Negative charged surface: 279.47	Volume: 253.25
Hydrophobic surface: 331.636	Hydrophilic surface: 169.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01941269
IBS-ZINC05345498