MMsINC Database Search


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MMsINC code: MMs03289561

Type: Ionized
Formula: C₁₃H₁₀ClO₄-

SMILES:

Clc1ccc(cc1)\C=C(/C(=C/C(O)=O)/C)\C(=O)[O-]

InChI:

InChI=1/C13H11ClO4/c1-8(6-12(15)16)11(13(17)18)7-9-2-4-10(14)5-3-9/h2-7H,1H3,(H,15,16)(H,17,18)/p-1/b8-6-,11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3933 kcal/mol

Physical Properties
Molecular Weight: 265.672 g/mol	logS: -3.69649	SlogP: 1.5042	Reactive groups: 0

Topological Properties
Globularity: 0.138365	Sterimol/B1: 2.17466	Sterimol/B2: 3.47163	Sterimol/B3: 4.33591
Sterimol/B4: 6.81684	Sterimol/L: 13.5973

Surface and Volume Properties
Accessible surface: 462.717	Positive charged surface: 204.312	Negative charged surface: 258.405	Volume: 235.125
Hydrophobic surface: 312.445	Hydrophilic surface: 150.272

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03289560
PUBCHEM-ZINC05502535