MMsINC Database Search


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MMsINC code: MMs01073044

Type: Neutral
Formula: C₁₉H₁₉ClO₄

SMILES:

Clc1cc(C)c(OC(=O)\C=C\c2cc(OC)c(OCC)cc2)cc1

InChI:

InChI=1/C19H19ClO4/c1-4-23-17-8-5-14(12-18(17)22-3)6-10-19(21)24-16-9-7-15(20)11-13(16)2/h5-12H,4H2,1-3H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.713 kcal/mol

Physical Properties
Molecular Weight: 346.81 g/mol	logS: -5.32749	SlogP: 4.67452	Reactive groups: 0

Topological Properties
Globularity: 0.0491339	Sterimol/B1: 2.53479	Sterimol/B2: 4.07278	Sterimol/B3: 4.2787
Sterimol/B4: 7.62103	Sterimol/L: 20.2696

Surface and Volume Properties
Accessible surface: 636.121	Positive charged surface: 371.15	Negative charged surface: 264.971	Volume: 328.5
Hydrophobic surface: 567.19	Hydrophilic surface: 68.931

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.