MMsINC Database Search


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MMsINC code: MMs01329906

Type: Neutral
Formula: C₁₈H₁₆ClNO

SMILES:

Clc1ccc(cc1)-c1n(-c2ccc(cc2)C)c(O)cc1C

InChI:

InChI=1/C18H16ClNO/c1-12-3-9-16(10-4-12)20-17(21)11-13(2)18(20)14-5-7-15(19)8-6-14/h3-11,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9159 kcal/mol

Physical Properties
Molecular Weight: 297.785 g/mol	logS: -5.25914	SlogP: 5.12014	Reactive groups: 0

Topological Properties
Globularity: 0.127821	Sterimol/B1: 3.33622	Sterimol/B2: 3.57301	Sterimol/B3: 6.16759
Sterimol/B4: 6.75718	Sterimol/L: 13.1519

Surface and Volume Properties
Accessible surface: 533.683	Positive charged surface: 281.781	Negative charged surface: 251.902	Volume: 289.875
Hydrophobic surface: 486.144	Hydrophilic surface: 47.539

Pharmacophoric Properties
Hydrogen bond donors: 1	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.