MMsINC Database Search


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MMsINC code: MMs01038269

Type: Neutral
Formula: C₂₂H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)CN(C(=O)c1ccc(OCCC)cc1)Cc1occc1

InChI:

InChI=1/C22H22ClNO3/c1-2-13-26-20-11-7-18(8-12-20)22(25)24(16-21-4-3-14-27-21)15-17-5-9-19(23)10-6-17/h3-12,14H,2,13,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6207 kcal/mol

Physical Properties
Molecular Weight: 383.875 g/mol	logS: -6.02604	SlogP: 6.0972	Reactive groups: 0

Topological Properties
Globularity: 0.0623318	Sterimol/B1: 3.48349	Sterimol/B2: 4.71283	Sterimol/B3: 6.10575
Sterimol/B4: 8.30203	Sterimol/L: 16.9659

Surface and Volume Properties
Accessible surface: 661.322	Positive charged surface: 349.974	Negative charged surface: 311.348	Volume: 369.375
Hydrophobic surface: 592.118	Hydrophilic surface: 69.204

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: no related molecules available.