MMsINC Database Search


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MMsINC code: MMs03460919

Type: Neutral
Formula: C₁₆H₁₈ClNO

SMILES:

Clc1ccc(cc1)C(O)(CN(C)C)c1ccccc1

InChI:

InChI=1/C16H18ClNO/c1-18(2)12-16(19,13-6-4-3-5-7-13)14-8-10-15(17)11-9-14/h3-11,19H,12H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.362 kcal/mol

Physical Properties
Molecular Weight: 275.779 g/mol	logS: -3.55598	SlogP: 3.449	Reactive groups: 0

Topological Properties
Globularity: 0.343317	Sterimol/B1: 2.51138	Sterimol/B2: 2.62032	Sterimol/B3: 5.18585
Sterimol/B4: 9.13724	Sterimol/L: 12.1333

Surface and Volume Properties
Accessible surface: 493.286	Positive charged surface: 302.8	Negative charged surface: 190.487	Volume: 272.625
Hydrophobic surface: 478.155	Hydrophilic surface: 15.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03460920
PUBCHEM-ZINC05958066