MMsINC Database Search


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MMsINC code: MMs01386786

Type: Neutral
Formula: C₁₉H₁₄ClNO₃

SMILES:

Clc1ncccc1C(OCc1cc(Oc2ccccc2)ccc1)=O

InChI:

InChI=1/C19H14ClNO3/c20-18-17(10-5-11-21-18)19(22)23-13-14-6-4-9-16(12-14)24-15-7-2-1-3-8-15/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0435 kcal/mol

Physical Properties
Molecular Weight: 339.778 g/mol	logS: -5.10463	SlogP: 5.1507	Reactive groups: 0

Topological Properties
Globularity: 0.0952184	Sterimol/B1: 2.99647	Sterimol/B2: 4.10177	Sterimol/B3: 4.96754
Sterimol/B4: 6.33093	Sterimol/L: 17.8851

Surface and Volume Properties
Accessible surface: 597.604	Positive charged surface: 322.474	Negative charged surface: 275.13	Volume: 310.25
Hydrophobic surface: 541.672	Hydrophilic surface: 55.932

Pharmacophoric Properties
Hydrogen bond donors: 0	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.