MMsINC Database Search


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MMsINC code: MMs00619705

Type: Neutral
Formula: C₁₅H₉Cl₂NO₂

SMILES:

Clc1cc(cc(Cl)c1OCc1ccccc1C#N)C=O

InChI:

InChI=1/C15H9Cl2NO2/c16-13-5-10(8-19)6-14(17)15(13)20-9-12-4-2-1-3-11(12)7-18/h1-6,8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.429 kcal/mol

Physical Properties
Molecular Weight: 306.148 g/mol	logS: -5.02878	SlogP: 4.52298	Reactive groups: 1

Topological Properties
Globularity: 0.0886633	Sterimol/B1: 2.53354	Sterimol/B2: 4.73881	Sterimol/B3: 4.76434
Sterimol/B4: 7.1299	Sterimol/L: 15.3509

Surface and Volume Properties
Accessible surface: 514.22	Positive charged surface: 217.036	Negative charged surface: 297.185	Volume: 266.25
Hydrophobic surface: 381.024	Hydrophilic surface: 133.196

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.