MMsINC Database Search


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MMsINC code: MMs02457425

Type: Neutral
Formula: C₁₅H₈Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1O)C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C15H8Cl2O3/c16-10-5-7(6-11(17)15(10)20)12-13(18)8-3-1-2-4-9(8)14(12)19/h1-6,12,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4523 kcal/mol

Physical Properties
Molecular Weight: 307.132 g/mol	logS: -4.9541	SlogP: 3.8618	Reactive groups: 0

Topological Properties
Globularity: 0.129068	Sterimol/B1: 3.13316	Sterimol/B2: 4.30955	Sterimol/B3: 4.75403
Sterimol/B4: 5.03998	Sterimol/L: 13.8798

Surface and Volume Properties
Accessible surface: 488.82	Positive charged surface: 181.993	Negative charged surface: 306.827	Volume: 252.125
Hydrophobic surface: 369.767	Hydrophilic surface: 119.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02457426
NCID-ZINC05385629