MMsINC Database Search


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MMsINC code: MMs02706895

Type: Neutral
Formula: C₁₅H₁₆ClNO₂

SMILES:

Clc1cc(NCc2ccccc2OC)ccc1OC

InChI:

InChI=1/C15H16ClNO2/c1-18-14-6-4-3-5-11(14)10-17-12-7-8-15(19-2)13(16)9-12/h3-9,17H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4194 kcal/mol

Physical Properties
Molecular Weight: 277.751 g/mol	logS: -3.78429	SlogP: 4.2357	Reactive groups: 0

Topological Properties
Globularity: 0.0774564	Sterimol/B1: 2.33917	Sterimol/B2: 4.03405	Sterimol/B3: 4.51195
Sterimol/B4: 7.13264	Sterimol/L: 16.2268

Surface and Volume Properties
Accessible surface: 524.33	Positive charged surface: 336.13	Negative charged surface: 188.2	Volume: 269.125
Hydrophobic surface: 501.047	Hydrophilic surface: 23.283

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.