MMsINC Database Search


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MMsINC code: MMs02854086

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(OCC)=O)c1C

InChI:

InChI=1/C21H20ClNO4/c1-4-27-20(24)12-17-13(2)23(19-10-9-16(26-3)11-18(17)19)21(25)14-5-7-15(22)8-6-14/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.676 kcal/mol

Physical Properties
Molecular Weight: 385.847 g/mol	logS: -5.59247	SlogP: 4.40579	Reactive groups: 1

Topological Properties
Globularity: 0.0859067	Sterimol/B1: 2.73086	Sterimol/B2: 4.01407	Sterimol/B3: 4.38131
Sterimol/B4: 10.0674	Sterimol/L: 18.0788

Surface and Volume Properties
Accessible surface: 656.971	Positive charged surface: 380.312	Negative charged surface: 274.161	Volume: 360.625
Hydrophobic surface: 567.311	Hydrophilic surface: 89.66

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.