MMsINC Database Search


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MMsINC code: MMs01341700

Type: Ionized
Formula: C₁₅H₁₀ClO₄-

SMILES:

Clc1cc(ccc1OC(=O)C)-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H11ClO4/c1-9(17)20-14-7-6-12(8-13(14)16)10-2-4-11(5-3-10)15(18)19/h2-8H,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8592 kcal/mol

Physical Properties
Molecular Weight: 289.694 g/mol	logS: -5.12892	SlogP: 2.2958	Reactive groups: 0

Topological Properties
Globularity: 0.0360609	Sterimol/B1: 2.95278	Sterimol/B2: 3.72117	Sterimol/B3: 3.96955
Sterimol/B4: 4.12957	Sterimol/L: 16.6552

Surface and Volume Properties
Accessible surface: 498.555	Positive charged surface: 208.499	Negative charged surface: 286.692	Volume: 255.125
Hydrophobic surface: 367.936	Hydrophilic surface: 130.619

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01341699
ENAMINE-ZINC03269654