MMsINC Database Search


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MMsINC code: MMs00530406

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₃

SMILES:

Clc1ccc(N2C(=O)C(NCCCCO)CC2=O)cc1

InChI:

InChI=1/C14H17ClN2O3/c15-10-3-5-11(6-4-10)17-13(19)9-12(14(17)20)16-7-1-2-8-18/h3-6,12,16,18H,1-2,7-9H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8344 kcal/mol

Physical Properties
Molecular Weight: 296.754 g/mol	logS: -2.60128	SlogP: 1.334	Reactive groups: 0

Topological Properties
Globularity: 0.0459339	Sterimol/B1: 2.40325	Sterimol/B2: 3.47451	Sterimol/B3: 3.57218
Sterimol/B4: 6.30619	Sterimol/L: 17.7547

Surface and Volume Properties
Accessible surface: 540.478	Positive charged surface: 314.836	Negative charged surface: 225.642	Volume: 272.625
Hydrophobic surface: 407.995	Hydrophilic surface: 132.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.