MMsINC Database Search


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MMsINC code: MMs02665506

Type: Neutral
Formula: C₁₇H₁₈ClNO

SMILES:

Clc1ccc(cc1)C(=O)NC(CC)c1ccc(cc1)C

InChI:

InChI=1/C17H18ClNO/c1-3-16(13-6-4-12(2)5-7-13)19-17(20)14-8-10-15(18)11-9-14/h4-11,16H,3H2,1-2H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.612 kcal/mol

Physical Properties
Molecular Weight: 287.79 g/mol	logS: -5.0361	SlogP: 4.62502	Reactive groups: 0

Topological Properties
Globularity: 0.0708486	Sterimol/B1: 2.19907	Sterimol/B2: 2.51642	Sterimol/B3: 4.09425
Sterimol/B4: 8.20873	Sterimol/L: 16.1407

Surface and Volume Properties
Accessible surface: 540.98	Positive charged surface: 279.098	Negative charged surface: 261.882	Volume: 285.125
Hydrophobic surface: 498.727	Hydrophilic surface: 42.253

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.