MMsINC Database Search


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MMsINC code: MMs01075181

Type: Ionized
Formula: C₁₅H₁₂ClO₄-

SMILES:

Clc1ccccc1COc1ccc(cc1OC)C(=O)[O-]

InChI:

InChI=1/C15H13ClO4/c1-19-14-8-10(15(17)18)6-7-13(14)20-9-11-4-2-3-5-12(11)16/h2-8H,9H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6887 kcal/mol

Physical Properties
Molecular Weight: 291.71 g/mol	logS: -4.21768	SlogP: 2.5575	Reactive groups: 0

Topological Properties
Globularity: 0.00794173	Sterimol/B1: 2.38985	Sterimol/B2: 2.39005	Sterimol/B3: 2.41239
Sterimol/B4: 8.12428	Sterimol/L: 15.6866

Surface and Volume Properties
Accessible surface: 513.57	Positive charged surface: 258.679	Negative charged surface: 254.891	Volume: 264.875
Hydrophobic surface: 417.254	Hydrophilic surface: 96.316

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01075180
CHEMSTAR-ZINC00453020