MMsINC Database Search


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MMsINC code: MMs02698125

Type: Neutral
Formula: C₁₄H₉Cl₃O₃

SMILES:

Clc1cccc(Cl)c1COC(=O)c1cc(Cl)ccc1O

InChI:

InChI=1/C14H9Cl3O3/c15-8-4-5-13(18)9(6-8)14(19)20-7-10-11(16)2-1-3-12(10)17/h1-6,18H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3344 kcal/mol

Physical Properties
Molecular Weight: 331.582 g/mol	logS: -5.37543	SlogP: 4.9758	Reactive groups: 0

Topological Properties
Globularity: 0.0871372	Sterimol/B1: 4.60431	Sterimol/B2: 4.82939	Sterimol/B3: 4.87293
Sterimol/B4: 4.91232	Sterimol/L: 14.4401

Surface and Volume Properties
Accessible surface: 518.967	Positive charged surface: 196.267	Negative charged surface: 322.7	Volume: 266.75
Hydrophobic surface: 445.499	Hydrophilic surface: 73.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.