MMsINC Database Search


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MMsINC code: MMs01344003

Type: Neutral
Formula: C₁₈H₁₆ClNO₂

SMILES:

Clc1cc(ccc1)COC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16ClNO2/c19-15-5-3-4-13(10-15)12-22-18(21)9-8-14-11-20-17-7-2-1-6-16(14)17/h1-7,10-11,20H,8-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0255 kcal/mol

Physical Properties
Molecular Weight: 313.784 g/mol	logS: -4.50209	SlogP: 4.76367	Reactive groups: 1

Topological Properties
Globularity: 0.0559067	Sterimol/B1: 3.09923	Sterimol/B2: 3.54608	Sterimol/B3: 3.5584
Sterimol/B4: 6.87336	Sterimol/L: 17.0471

Surface and Volume Properties
Accessible surface: 586.134	Positive charged surface: 305.175	Negative charged surface: 276.24	Volume: 297.5
Hydrophobic surface: 494.784	Hydrophilic surface: 91.35

Pharmacophoric Properties
Hydrogen bond donors: 1	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.