MMsINC Database Search


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MMsINC code: MMs01372024

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1ncccc1NC(=O)COC(=O)CCOc1ccc(cc1)C

InChI:

InChI=1/C17H17ClN2O4/c1-12-4-6-13(7-5-12)23-10-8-16(22)24-11-15(21)20-14-3-2-9-19-17(14)18/h2-7,9H,8,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7866 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -3.98311	SlogP: 2.99422	Reactive groups: 1

Topological Properties
Globularity: 0.00782233	Sterimol/B1: 2.57735	Sterimol/B2: 3.08476	Sterimol/B3: 4.23522
Sterimol/B4: 4.82186	Sterimol/L: 21.959

Surface and Volume Properties
Accessible surface: 626.316	Positive charged surface: 364.344	Negative charged surface: 261.972	Volume: 315.375
Hydrophobic surface: 517.115	Hydrophilic surface: 109.201

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.