MMsINC Database Search


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MMsINC code: MMs01266677

Type: Neutral
Formula: C₁₈H₂₃ClN₂O₄

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)CNC(=O)C1CCCCC1

InChI:

InChI=1/C18H23ClN2O4/c19-15-8-6-13(7-9-15)10-20-16(22)12-25-17(23)11-21-18(24)14-4-2-1-3-5-14/h6-9,14H,1-5,10-12H2,(H,20,22)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2873 kcal/mol

Physical Properties
Molecular Weight: 366.845 g/mol	logS: -4.70056	SlogP: 2.4623	Reactive groups: 1

Topological Properties
Globularity: 0.0235331	Sterimol/B1: 2.75867	Sterimol/B2: 3.47842	Sterimol/B3: 4.62228
Sterimol/B4: 4.72451	Sterimol/L: 22.6469

Surface and Volume Properties
Accessible surface: 668.031	Positive charged surface: 423.473	Negative charged surface: 244.558	Volume: 342
Hydrophobic surface: 525.039	Hydrophilic surface: 142.992

Pharmacophoric Properties
Hydrogen bond donors: 2	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.