MMsINC Database Search


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MMsINC code: MMs02588329

Type: Neutral
Formula: C₁₉H₁₆ClNO₃

SMILES:

Clc1ccccc1-c1oc(C)c(c1)C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C19H16ClNO3/c1-12-16(11-18(24-12)15-8-3-4-9-17(15)20)19(22)21-13-6-5-7-14(10-13)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)=87.4557 kcal/mol

Physical Properties
Molecular Weight: 341.794 g/mol	logS: -6.44676	SlogP: 5.16932	Reactive groups: 0

Topological Properties
Globularity: 0.0391402	Sterimol/B1: 2.1978	Sterimol/B2: 2.99477	Sterimol/B3: 4.34644
Sterimol/B4: 7.81989	Sterimol/L: 18.3029

Surface and Volume Properties
Accessible surface: 592.604	Positive charged surface: 335.358	Negative charged surface: 257.247	Volume: 317.5
Hydrophobic surface: 543.745	Hydrophilic surface: 48.859

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.