MMsINC Database Search


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MMsINC code: MMs01447649

Type: Neutral
Formula: C₁₈H₁₈ClNO₆

SMILES:

Clc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2OC)cc1

InChI:

InChI=1/C18H18ClNO6/c1-23-14-9-16(25-3)15(24-2)8-13(14)18(22)26-10-17(21)20-12-6-4-11(19)5-7-12/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)=122.769 kcal/mol

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

Topological Properties
Globularity: 0.0129277	Sterimol/B1: 2.57105	Sterimol/B2: 2.59436	Sterimol/B3: 2.89501
Sterimol/B4: 9.16689	Sterimol/L: 19.9974

Surface and Volume Properties
Accessible surface: 659.037	Positive charged surface: 446.235	Negative charged surface: 212.803	Volume: 335.25
Hydrophobic surface: 558.146	Hydrophilic surface: 100.891

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.