MMsINC Database Search


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MMsINC code: MMs01474972

Type: Neutral
Formula: C₁₈H₁₈ClNO₆

SMILES:

Clc1cc(C(OCC(=O)Nc2cc(OC)c(OC)cc2)=O)c(OC)cc1

InChI:

InChI=1/C18H18ClNO6/c1-23-14-6-4-11(19)8-13(14)18(22)26-10-17(21)20-12-5-7-15(24-2)16(9-12)25-3/h4-9H,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.215 kcal/mol

Physical Properties
Molecular Weight: 379.796 g/mol	logS: -4.64847	SlogP: 3.1613	Reactive groups: 0

Topological Properties
Globularity: 0.0174613	Sterimol/B1: 2.64929	Sterimol/B2: 2.92056	Sterimol/B3: 3.52665
Sterimol/B4: 8.04353	Sterimol/L: 18.409

Surface and Volume Properties
Accessible surface: 658.722	Positive charged surface: 447.634	Negative charged surface: 211.088	Volume: 336.75
Hydrophobic surface: 556.457	Hydrophilic surface: 102.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.