MMsINC Database Search


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MMsINC code: MMs01474538

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C20H17ClN2O4/c1-13-18(19(23-27-13)15-5-3-2-4-6-15)20(25)26-12-17(24)22-11-14-7-9-16(21)10-8-14/h2-10H,11-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4552 kcal/mol

Physical Properties
Molecular Weight: 384.819 g/mol	logS: -5.79629	SlogP: 4.04302	Reactive groups: 0

Topological Properties
Globularity: 0.0296524	Sterimol/B1: 2.2194	Sterimol/B2: 3.50665	Sterimol/B3: 3.6177
Sterimol/B4: 10.3361	Sterimol/L: 18.9439

Surface and Volume Properties
Accessible surface: 666.416	Positive charged surface: 323.046	Negative charged surface: 343.37	Volume: 349.125
Hydrophobic surface: 551.536	Hydrophilic surface: 114.88

Pharmacophoric Properties
Hydrogen bond donors: 1	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.