MMsINC Database Search


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MMsINC code: MMs01981166

Type: Neutral
Formula: C₁₉H₁₇ClO₅

SMILES:

Clc1cc(c2OCOCc2c1)C1Oc2c(ccc(OC)c2)C(=O)C1C

InChI:

InChI=1/C19H17ClO5/c1-10-17(21)14-4-3-13(22-2)7-16(14)25-18(10)15-6-12(20)5-11-8-23-9-24-19(11)15/h3-7,10,18H,8-9H2,1-2H3/t10-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.162 kcal/mol

Physical Properties
Molecular Weight: 360.793 g/mol	logS: -4.54619	SlogP: 4.5295	Reactive groups: 0

Topological Properties
Globularity: 0.0898177	Sterimol/B1: 2.09859	Sterimol/B2: 3.7983	Sterimol/B3: 4.2711
Sterimol/B4: 9.30472	Sterimol/L: 15.2954

Surface and Volume Properties
Accessible surface: 547.938	Positive charged surface: 340.35	Negative charged surface: 207.587	Volume: 315.625
Hydrophobic surface: 429.547	Hydrophilic surface: 118.391

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.