MMsINC Database Search


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MMsINC code: MMs00117738

Type: Neutral
Formula: C₁₈H₂₀ClNO₂

SMILES:

Clc1c(cc(OCC(=O)NC(C)c2ccccc2)cc1C)C

InChI:

InChI=1/C18H20ClNO2/c1-12-9-16(10-13(2)18(12)19)22-11-17(21)20-14(3)15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.522 kcal/mol

Physical Properties
Molecular Weight: 317.816 g/mol	logS: -4.75817	SlogP: 4.30854	Reactive groups: 0

Topological Properties
Globularity: 0.0393023	Sterimol/B1: 2.33478	Sterimol/B2: 2.95072	Sterimol/B3: 4.39214
Sterimol/B4: 6.50981	Sterimol/L: 17.7382

Surface and Volume Properties
Accessible surface: 595.885	Positive charged surface: 333.152	Negative charged surface: 262.733	Volume: 309.75
Hydrophobic surface: 528.098	Hydrophilic surface: 67.787

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: no related molecules available.