MMsINC Database Search


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MMsINC code: MMs01419046

Type: Neutral
Formula: C₁₆H₁₈ClNO₂

SMILES:

Clc1ccccc1Cc1cn(C)c(C)c1C(OCC)=O

InChI:

InChI=1/C16H18ClNO2/c1-4-20-16(19)15-11(2)18(3)10-13(15)9-12-7-5-6-8-14(12)17/h5-8,10H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2609 kcal/mol

Physical Properties
Molecular Weight: 291.778 g/mol	logS: -3.28166	SlogP: 4.11359	Reactive groups: 0

Topological Properties
Globularity: 0.16973	Sterimol/B1: 2.2581	Sterimol/B2: 2.56752	Sterimol/B3: 4.67057
Sterimol/B4: 9.46248	Sterimol/L: 11.8641

Surface and Volume Properties
Accessible surface: 516.772	Positive charged surface: 310.522	Negative charged surface: 206.25	Volume: 284.5
Hydrophobic surface: 446.727	Hydrophilic surface: 70.045

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

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Ions/Tautomers related molecules: no related molecules available.