MMsINC Database Search


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MMsINC code: MMs00259440

Type: Neutral
Formula: C₁₉H₁₇ClO₃

SMILES:

Clc1cc2c(OC(=O)C=C2c2ccccc2)cc1OCCCC

InChI:

InChI=1/C19H17ClO3/c1-2-3-9-22-18-12-17-15(10-16(18)20)14(11-19(21)23-17)13-7-5-4-6-8-13/h4-8,10-12H,2-3,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4652 kcal/mol

Physical Properties
Molecular Weight: 328.795 g/mol	logS: -6.37736	SlogP: 4.68689	Reactive groups: 0

Topological Properties
Globularity: 0.03107	Sterimol/B1: 3.33434	Sterimol/B2: 3.4728	Sterimol/B3: 4.6317
Sterimol/B4: 6.64417	Sterimol/L: 18.1376

Surface and Volume Properties
Accessible surface: 582.537	Positive charged surface: 324.211	Negative charged surface: 258.326	Volume: 307.25
Hydrophobic surface: 491.963	Hydrophilic surface: 90.574

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.