MMsINC Database Search


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MMsINC code: MMs02702937

Type: Neutral
Formula: C₁₆H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)-c1n(CCC)c(cc1)CCC(O)=O

InChI:

InChI=1/C16H18ClNO2/c1-2-11-18-14(8-10-16(19)20)7-9-15(18)12-3-5-13(17)6-4-12/h3-7,9H,2,8,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.714 kcal/mol

Physical Properties
Molecular Weight: 291.778 g/mol	logS: -3.44627	SlogP: 4.50207	Reactive groups: 0

Topological Properties
Globularity: 0.0507347	Sterimol/B1: 2.10965	Sterimol/B2: 2.95926	Sterimol/B3: 3.06757
Sterimol/B4: 8.15544	Sterimol/L: 16.4618

Surface and Volume Properties
Accessible surface: 520.02	Positive charged surface: 271.631	Negative charged surface: 248.389	Volume: 283.25
Hydrophobic surface: 388.432	Hydrophilic surface: 131.588

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02702938
PUBCHEM-ZINC00559545