MMsINC Database Search


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MMsINC code: MMs01523195

Type: Neutral
Formula: C₁₉H₁₆ClNO₂

SMILES:

Clc1cccc(NC(=O)c2cc3c(cc2OC)cccc3)c1C

InChI:

InChI=1/C19H16ClNO2/c1-12-16(20)8-5-9-17(12)21-19(22)15-10-13-6-3-4-7-14(13)11-18(15)23-2/h3-11H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.358 kcal/mol

Physical Properties
Molecular Weight: 325.795 g/mol	logS: -6.17789	SlogP: 5.06252	Reactive groups: 0

Topological Properties
Globularity: 0.0241822	Sterimol/B1: 2.2833	Sterimol/B2: 2.88967	Sterimol/B3: 3.57415
Sterimol/B4: 8.50453	Sterimol/L: 16.1517

Surface and Volume Properties
Accessible surface: 561.951	Positive charged surface: 306.838	Negative charged surface: 244.277	Volume: 305
Hydrophobic surface: 531.811	Hydrophilic surface: 30.14

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.