MMsINC Database Search


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MMsINC code: MMs02598108

Type: Neutral
Formula: C₁₉H₂₀ClNO₆

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2cc(OC)cc(OC)c2)C)ccc1OC

InChI:

InChI=1/C19H20ClNO6/c1-11(18(22)21-13-5-6-17(26-4)16(20)9-13)27-19(23)12-7-14(24-2)10-15(8-12)25-3/h5-11H,1-4H3,(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.114 kcal/mol

Physical Properties
Molecular Weight: 393.823 g/mol	logS: -4.97568	SlogP: 3.5498	Reactive groups: 0

Topological Properties
Globularity: 0.0315711	Sterimol/B1: 2.11401	Sterimol/B2: 2.40339	Sterimol/B3: 4.32107
Sterimol/B4: 8.44237	Sterimol/L: 20.0193

Surface and Volume Properties
Accessible surface: 679.293	Positive charged surface: 445.42	Negative charged surface: 233.873	Volume: 354.625
Hydrophobic surface: 563.999	Hydrophilic surface: 115.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.