MMsINC Database Search


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MMsINC code: MMs02091428

Type: Neutral
Formula: C₁₆H₁₁ClO₂

SMILES:

Clc1cc2c(OC(=O)C(c3ccccc3)=C2C)cc1

InChI:

InChI=1/C16H11ClO2/c1-10-13-9-12(17)7-8-14(13)19-16(18)15(10)11-5-3-2-4-6-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8941 kcal/mol

Physical Properties
Molecular Weight: 270.715 g/mol	logS: -5.61318	SlogP: 4.1897	Reactive groups: 0

Topological Properties
Globularity: 0.0610672	Sterimol/B1: 2.32851	Sterimol/B2: 2.43439	Sterimol/B3: 3.77421
Sterimol/B4: 6.15602	Sterimol/L: 14.6013

Surface and Volume Properties
Accessible surface: 470.779	Positive charged surface: 210.866	Negative charged surface: 259.913	Volume: 249
Hydrophobic surface: 417.38	Hydrophilic surface: 53.399

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.