MMsINC Database Search


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MMsINC code: MMs02703449

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

Clc1ccc(OCCn2cc(c3c2cccc3)C(=O)CC)cc1

InChI:

InChI=1/C19H18ClNO2/c1-2-19(22)17-13-21(18-6-4-3-5-16(17)18)11-12-23-15-9-7-14(20)8-10-15/h3-10,13H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5553 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -4.66184	SlogP: 5.2328	Reactive groups: 0

Topological Properties
Globularity: 0.0853233	Sterimol/B1: 2.54908	Sterimol/B2: 3.85776	Sterimol/B3: 4.25466
Sterimol/B4: 9.19003	Sterimol/L: 17.2385

Surface and Volume Properties
Accessible surface: 603.51	Positive charged surface: 319.509	Negative charged surface: 277.462	Volume: 315.75
Hydrophobic surface: 538.052	Hydrophilic surface: 65.458

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.