MMsINC Database Search


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MMsINC code: MMs01418223

Type: Neutral
Formula: C₁₉H₁₇ClO₅

SMILES:

Clc1ccc(cc1)\C=C\C(OCC(=O)c1ccc(OC)cc1OC)=O

InChI:

InChI=1/C19H17ClO5/c1-23-15-8-9-16(18(11-15)24-2)17(21)12-25-19(22)10-5-13-3-6-14(20)7-4-13/h3-11H,12H2,1-2H3/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.886 kcal/mol

Physical Properties
Molecular Weight: 360.793 g/mol	logS: -5.20673	SlogP: 3.7965	Reactive groups: 0

Topological Properties
Globularity: 0.00390208	Sterimol/B1: 1.969	Sterimol/B2: 2.3754	Sterimol/B3: 2.37643
Sterimol/B4: 8.18841	Sterimol/L: 21.7145

Surface and Volume Properties
Accessible surface: 645.745	Positive charged surface: 377.654	Negative charged surface: 268.091	Volume: 331.375
Hydrophobic surface: 555.931	Hydrophilic surface: 89.814

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.