MMsINC Database Search


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MMsINC code: MMs00989197

Type: Ionized
Formula: C₁₉H₂₃ClNO₂+

SMILES:

Clc1ccc(cc1)C(O)(CC[NH+]1CCOCC1)c1ccccc1

InChI:

InChI=1/C19H22ClNO2/c20-18-8-6-17(7-9-18)19(22,16-4-2-1-3-5-16)10-11-21-12-14-23-15-13-21/h1-9,22H,10-15H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5515 kcal/mol

Physical Properties
Molecular Weight: 332.851 g/mol	logS: -4.02484	SlogP: 2.1926	Reactive groups: 0

Topological Properties
Globularity: 0.162415	Sterimol/B1: 2.48571	Sterimol/B2: 3.40024	Sterimol/B3: 4.85254
Sterimol/B4: 9.39599	Sterimol/L: 15.6274

Surface and Volume Properties
Accessible surface: 588.075	Positive charged surface: 381.474	Negative charged surface: 206.601	Volume: 331.75
Hydrophobic surface: 526.386	Hydrophilic surface: 61.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00989196
CHEMDIV-ZINC05100402