MMsINC Database Search


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MMsINC code: MMs01978280

Type: Neutral
Formula: C₁₇H₁₁ClO₂

SMILES:

Clc1ccccc1C(Oc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C17H11ClO2/c18-15-10-4-3-9-14(15)17(19)20-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7647 kcal/mol

Physical Properties
Molecular Weight: 282.726 g/mol	logS: -6.11111	SlogP: 4.7124	Reactive groups: 0

Topological Properties
Globularity: 0.0872435	Sterimol/B1: 2.6786	Sterimol/B2: 3.76676	Sterimol/B3: 4.94325
Sterimol/B4: 7.22655	Sterimol/L: 14.3537

Surface and Volume Properties
Accessible surface: 490.895	Positive charged surface: 225.32	Negative charged surface: 257.259	Volume: 260.625
Hydrophobic surface: 472.893	Hydrophilic surface: 18.002

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.