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MMsINC code: MMs00817228

Type: Neutral
Formula: C₂₁H₂₄ClNO₃

SMILES:

Clc1ccc(Oc2cc(ccc2)CN2CCC(CC2)C(OCC)=O)cc1

InChI:

InChI=1/C21H24ClNO3/c1-2-25-21(24)17-10-12-23(13-11-17)15-16-4-3-5-20(14-16)26-19-8-6-18(22)7-9-19/h3-9,14,17H,2,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8402 kcal/mol

Physical Properties
Molecular Weight: 373.88 g/mol	logS: -4.81757	SlogP: 5.1738	Reactive groups: 0

Topological Properties
Globularity: 0.0486984	Sterimol/B1: 2.05077	Sterimol/B2: 3.07482	Sterimol/B3: 4.32468
Sterimol/B4: 8.7596	Sterimol/L: 19.2093

Surface and Volume Properties
Accessible surface: 670.54	Positive charged surface: 423.101	Negative charged surface: 247.439	Volume: 361.75
Hydrophobic surface: 607.377	Hydrophilic surface: 63.163

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

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Ions/Tautomers related molecules

MMs00817229
CHEMBRIDGE-ZINC04978536