MMsINC Database Search


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MMsINC code: MMs02014387

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₂

SMILES:

Clc1c(cccc1Cl)-c1oc(cc1)\C=C\C(=O)C

InChI:

InChI=1/C14H10Cl2O2/c1-9(17)5-6-10-7-8-13(18-10)11-3-2-4-12(15)14(11)16/h2-8H,1H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0281 kcal/mol

Physical Properties
Molecular Weight: 281.138 g/mol	logS: -5.8183	SlogP: 4.8556	Reactive groups: 1

Topological Properties
Globularity: 0.0450054	Sterimol/B1: 2.65749	Sterimol/B2: 3.39089	Sterimol/B3: 3.41757
Sterimol/B4: 6.50895	Sterimol/L: 15.4495

Surface and Volume Properties
Accessible surface: 491.85	Positive charged surface: 216.467	Negative charged surface: 275.382	Volume: 247.375
Hydrophobic surface: 448.912	Hydrophilic surface: 42.938

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