MMsINC Database Search


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MMsINC code: MMs03164725

Type: Neutral
Formula: C₁₆H₁₈ClNO₂

SMILES:

Clc1cc(NCc2cc(OC)c(OCC)cc2)ccc1

InChI:

InChI=1/C16H18ClNO2/c1-3-20-15-8-7-12(9-16(15)19-2)11-18-14-6-4-5-13(17)10-14/h4-10,18H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3692 kcal/mol

Physical Properties
Molecular Weight: 291.778 g/mol	logS: -4.1115	SlogP: 4.6258	Reactive groups: 0

Topological Properties
Globularity: 0.0666036	Sterimol/B1: 2.60227	Sterimol/B2: 3.53766	Sterimol/B3: 4.80417
Sterimol/B4: 6.9086	Sterimol/L: 17.1676

Surface and Volume Properties
Accessible surface: 564.444	Positive charged surface: 353.191	Negative charged surface: 211.253	Volume: 284
Hydrophobic surface: 507.233	Hydrophilic surface: 57.211

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

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Ions/Tautomers related molecules: no related molecules available.