MMsINC Database Search


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MMsINC code: MMs03456736

Type: Neutral
Formula: C₁₄H₁₀ClNO

SMILES:

Clc1ccccc1-c1[nH]c2c(cccc2)c1O

InChI:

InChI=1/C14H10ClNO/c15-11-7-3-1-5-9(11)13-14(17)10-6-2-4-8-12(10)16-13/h1-8,16-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4874 kcal/mol

Physical Properties
Molecular Weight: 243.693 g/mol	logS: -4.4423	SlogP: 4.1939	Reactive groups: 0

Topological Properties
Globularity: 0.0619175	Sterimol/B1: 2.63882	Sterimol/B2: 3.61592	Sterimol/B3: 4.08179
Sterimol/B4: 4.37137	Sterimol/L: 13.798

Surface and Volume Properties
Accessible surface: 443.591	Positive charged surface: 213.983	Negative charged surface: 224.291	Volume: 224.375
Hydrophobic surface: 388.71	Hydrophilic surface: 54.881

Pharmacophoric Properties
Hydrogen bond donors: 2	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.