MMsINC Database Search


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MMsINC code: MMs01504861

Type: Neutral
Formula: C₁₉H₂₀ClNO₅

SMILES:

Clc1cc(cc(OC)c1OC)C(OCC(=O)Nc1ccc(cc1C)C)=O

InChI:

InChI=1/C19H20ClNO5/c1-11-5-6-15(12(2)7-11)21-17(22)10-26-19(23)13-8-14(20)18(25-4)16(9-13)24-3/h5-9H,10H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.761 kcal/mol

Physical Properties
Molecular Weight: 377.824 g/mol	logS: -5.23248	SlogP: 3.76954	Reactive groups: 0

Topological Properties
Globularity: 0.0209468	Sterimol/B1: 2.97288	Sterimol/B2: 3.35679	Sterimol/B3: 3.71033
Sterimol/B4: 6.44134	Sterimol/L: 19.4602

Surface and Volume Properties
Accessible surface: 668.02	Positive charged surface: 425.915	Negative charged surface: 242.105	Volume: 345.625
Hydrophobic surface: 576.581	Hydrophilic surface: 91.439

Pharmacophoric Properties
Hydrogen bond donors: 1	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.