MMsINC Database Search


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MMsINC code: MMs02339511

Type: Neutral
Formula: C₁₅H₁₃ClO

SMILES:

Clc1ccc(cc1)\C=C/c1ccc(OC)cc1

InChI:

InChI=1/C15H13ClO/c1-17-15-10-6-13(7-11-15)3-2-12-4-8-14(16)9-5-12/h2-11H,1H3/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0573 kcal/mol

Physical Properties
Molecular Weight: 244.721 g/mol	logS: -5.04373	SlogP: 4.519	Reactive groups: 0

Topological Properties
Globularity: 0.0905589	Sterimol/B1: 3.2588	Sterimol/B2: 3.26803	Sterimol/B3: 4.69837
Sterimol/B4: 6.09443	Sterimol/L: 12.836

Surface and Volume Properties
Accessible surface: 454.829	Positive charged surface: 255.702	Negative charged surface: 199.127	Volume: 239.125
Hydrophobic surface: 444.655	Hydrophilic surface: 10.174

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.