MMsINC Database Search


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MMsINC code: MMs01407190

Type: Neutral
Formula: C₁₉H₁₈ClNO₇

SMILES:

Clc1cc(cc(OC)c1OC)C(OCC(=O)NCc1cc2OCOc2cc1)=O

InChI:

InChI=1/C19H18ClNO7/c1-24-16-7-12(6-13(20)18(16)25-2)19(23)26-9-17(22)21-8-11-3-4-14-15(5-11)28-10-27-14/h3-7H,8-10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7791 kcal/mol

Physical Properties
Molecular Weight: 407.806 g/mol	logS: -4.49723	SlogP: 2.8255	Reactive groups: 0

Topological Properties
Globularity: 0.029166	Sterimol/B1: 2.03657	Sterimol/B2: 3.73774	Sterimol/B3: 3.95573
Sterimol/B4: 8.22015	Sterimol/L: 21.481

Surface and Volume Properties
Accessible surface: 686.689	Positive charged surface: 456.436	Negative charged surface: 230.253	Volume: 352.125
Hydrophobic surface: 522.142	Hydrophilic surface: 164.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.