MMsINC Database Search


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MMsINC code: MMs00628173

Type: Neutral
Formula: C₁₉H₁₆ClNO₂

SMILES:

Clc1cc(OC(C(=O)Nc2cc3c(cc2)cccc3)C)ccc1

InChI:

InChI=1/C19H16ClNO2/c1-13(23-18-8-4-7-16(20)12-18)19(22)21-17-10-9-14-5-2-3-6-15(14)11-17/h2-13H,1H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1143 kcal/mol

Physical Properties
Molecular Weight: 325.795 g/mol	logS: -6.37107	SlogP: 4.8992	Reactive groups: 0

Topological Properties
Globularity: 0.0470533	Sterimol/B1: 2.18982	Sterimol/B2: 3.39505	Sterimol/B3: 5.22527
Sterimol/B4: 5.96301	Sterimol/L: 18.0473

Surface and Volume Properties
Accessible surface: 578.919	Positive charged surface: 278.808	Negative charged surface: 289.303	Volume: 308
Hydrophobic surface: 516.074	Hydrophilic surface: 62.845

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.