MMsINC Database Search


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MMsINC code: MMs03416816

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₂

SMILES:

Clc1ccc(Cl)cc1-c1oc(cc1)\C=C/C(=O)C

InChI:

InChI=1/C14H10Cl2O2/c1-9(17)2-4-11-5-7-14(18-11)12-8-10(15)3-6-13(12)16/h2-8H,1H3/b4-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2503 kcal/mol

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

Topological Properties
Globularity: 0.0403801	Sterimol/B1: 2.84161	Sterimol/B2: 2.86555	Sterimol/B3: 3.43676
Sterimol/B4: 7.03763	Sterimol/L: 12.6803

Surface and Volume Properties
Accessible surface: 477.693	Positive charged surface: 206.545	Negative charged surface: 271.148	Volume: 245.625
Hydrophobic surface: 456.802	Hydrophilic surface: 20.891

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.