MMsINC Database Search


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MMsINC code: MMs01484432

Type: Neutral
Formula: C₂₀H₁₆ClNO₅

SMILES:

Clc1cc(NC(=O)COC(=O)c2cc3c(cc2O)cccc3)c(OC)cc1

InChI:

InChI=1/C20H16ClNO5/c1-26-18-7-6-14(21)10-16(18)22-19(24)11-27-20(25)15-8-12-4-2-3-5-13(12)9-17(15)23/h2-10,23H,11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.04 kcal/mol

Physical Properties
Molecular Weight: 385.803 g/mol	logS: -6.06364	SlogP: 4.0029	Reactive groups: 0

Topological Properties
Globularity: 0.014907	Sterimol/B1: 2.31847	Sterimol/B2: 3.65088	Sterimol/B3: 4.28807
Sterimol/B4: 7.65737	Sterimol/L: 18.772

Surface and Volume Properties
Accessible surface: 647.943	Positive charged surface: 367.064	Negative charged surface: 269.516	Volume: 340.125
Hydrophobic surface: 525.776	Hydrophilic surface: 122.167

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.