MMsINC Database Search


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MMsINC code: MMs02942704

Type: Neutral
Formula: C₁₈H₁₈ClNO₆

SMILES:

Clc1ccccc1OCC(=O)Nc1cc(OC)c(OC)cc1C(OC)=O

InChI:

InChI=1/C18H18ClNO6/c1-23-15-8-11(18(22)25-3)13(9-16(15)24-2)20-17(21)10-26-14-7-5-4-6-12(14)19/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)=125.078 kcal/mol

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

Topological Properties
Globularity: 0.0237233	Sterimol/B1: 3.23142	Sterimol/B2: 3.45131	Sterimol/B3: 5.94471
Sterimol/B4: 7.21938	Sterimol/L: 18.5124

Surface and Volume Properties
Accessible surface: 649.391	Positive charged surface: 444.645	Negative charged surface: 204.746	Volume: 335.875
Hydrophobic surface: 564.767	Hydrophilic surface: 84.624

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.