MMsINC Database Search


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MMsINC code: MMs00937078

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄

SMILES:

Clc1cc(Nc2c3c(ncc2C(OCC)=O)c(OC)ccc3)c(OC)cc1

InChI:

InChI=1/C20H19ClN2O4/c1-4-27-20(24)14-11-22-19-13(6-5-7-17(19)26-3)18(14)23-15-10-12(21)8-9-16(15)25-2/h5-11H,4H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.959 kcal/mol

Physical Properties
Molecular Weight: 386.835 g/mol	logS: -5.13773	SlogP: 4.8257	Reactive groups: 0

Topological Properties
Globularity: 0.138882	Sterimol/B1: 1.98668	Sterimol/B2: 4.12759	Sterimol/B3: 6.27759
Sterimol/B4: 11.1723	Sterimol/L: 14.7997

Surface and Volume Properties
Accessible surface: 643.508	Positive charged surface: 440.3	Negative charged surface: 200.592	Volume: 353.375
Hydrophobic surface: 556.829	Hydrophilic surface: 86.679

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.