MMsINC Database Search


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MMsINC code: MMs01332294

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₄

SMILES:

Clc1ncc(cc1)C(OCC(=O)N1CC(OC(C1)C)C)=O

InChI:

InChI=1/C14H17ClN2O4/c1-9-6-17(7-10(2)21-9)13(18)8-20-14(19)11-3-4-12(15)16-5-11/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7878 kcal/mol

Physical Properties
Molecular Weight: 312.753 g/mol	logS: -2.5665	SlogP: 1.5276	Reactive groups: 0

Topological Properties
Globularity: 0.0473484	Sterimol/B1: 2.20693	Sterimol/B2: 2.5036	Sterimol/B3: 4.9183
Sterimol/B4: 6.25719	Sterimol/L: 16.8588

Surface and Volume Properties
Accessible surface: 543.305	Positive charged surface: 327.526	Negative charged surface: 215.779	Volume: 279.25
Hydrophobic surface: 398.195	Hydrophilic surface: 145.11

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.