MMsINC Database Search


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MMsINC code: MMs00470858

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1ccc(cc1)C(O)C(CN1CCOCC1)c1ccccc1

InChI:

InChI=1/C19H22ClNO2/c20-17-8-6-16(7-9-17)19(22)18(15-4-2-1-3-5-15)14-21-10-12-23-13-11-21/h1-9,18-19,22H,10-14H2/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.867 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -3.78349	SlogP: 3.5849	Reactive groups: 0

Topological Properties
Globularity: 0.190231	Sterimol/B1: 2.51034	Sterimol/B2: 3.40807	Sterimol/B3: 5.02974
Sterimol/B4: 8.04622	Sterimol/L: 15.6105

Surface and Volume Properties
Accessible surface: 555.669	Positive charged surface: 356.555	Negative charged surface: 199.114	Volume: 321.75
Hydrophobic surface: 513.95	Hydrophilic surface: 41.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00470859
AURORAFEINCHEMIE-ZINC04772889