MMsINC Database Search


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MMsINC code: MMs02899718

Type: Neutral
Formula: C₁₉H₁₇ClO₃

SMILES:

Clc1ccc(cc1)C1=Cc2c(OC1=O)cc(OCCCC)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5821 kcal/mol

Physical Properties
Molecular Weight: 328.795 g/mol	logS: -6.37736	SlogP: 4.9785	Reactive groups: 0

Topological Properties
Globularity: 0.0208449	Sterimol/B1: 3.05578	Sterimol/B2: 3.16928	Sterimol/B3: 3.52245
Sterimol/B4: 4.11752	Sterimol/L: 21.2102

Surface and Volume Properties
Accessible surface: 596.33	Positive charged surface: 323.579	Negative charged surface: 272.751	Volume: 309.75
Hydrophobic surface: 511.103	Hydrophilic surface: 85.227

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.