MMsINC Database Search


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MMsINC code: MMs02307481

Type: Neutral
Formula: C₁₇H₁₃ClO

SMILES:

Clc1ccc(cc1)COc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H13ClO/c18-15-10-8-13(9-11-15)12-19-17-7-3-5-14-4-1-2-6-16(14)17/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4854 kcal/mol

Physical Properties
Molecular Weight: 268.743 g/mol	logS: -5.81533	SlogP: 5.3386	Reactive groups: 0

Topological Properties
Globularity: 0.0652634	Sterimol/B1: 3.03028	Sterimol/B2: 3.61632	Sterimol/B3: 3.62092
Sterimol/B4: 7.04313	Sterimol/L: 15.6959

Surface and Volume Properties
Accessible surface: 512.749	Positive charged surface: 238.285	Negative charged surface: 263.394	Volume: 261.375
Hydrophobic surface: 507.73	Hydrophilic surface: 5.019

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.