MMsINC Database Search


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MMsINC code: MMs01407204

Type: Neutral
Formula: C₁₈H₁₈ClNO₆

SMILES:

Clc1cc(cc(OC)c1OC)C(OCC(=O)Nc1ccccc1OC)=O

InChI:

InChI=1/C18H18ClNO6/c1-23-14-7-5-4-6-13(14)20-16(21)10-26-18(22)11-8-12(19)17(25-3)15(9-11)24-2/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)=121.296 kcal/mol

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

Topological Properties
Globularity: 0.0122622	Sterimol/B1: 2.60314	Sterimol/B2: 2.72802	Sterimol/B3: 3.35609
Sterimol/B4: 7.25671	Sterimol/L: 18.789

Surface and Volume Properties
Accessible surface: 652.931	Positive charged surface: 442.128	Negative charged surface: 210.804	Volume: 336
Hydrophobic surface: 552.291	Hydrophilic surface: 100.64

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.