MMsINC Database Search


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MMsINC code: MMs01483020

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₃

SMILES:

Clc1ncccc1C(OC(C(=O)NC1CCCC1)C)=O

InChI:

InChI=1/C14H17ClN2O3/c1-9(13(18)17-10-5-2-3-6-10)20-14(19)11-7-4-8-16-12(11)15/h4,7-10H,2-3,5-6H2,1H3,(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3005 kcal/mol

Physical Properties
Molecular Weight: 296.754 g/mol	logS: -3.00972	SlogP: 2.3391	Reactive groups: 0

Topological Properties
Globularity: 0.070212	Sterimol/B1: 2.15328	Sterimol/B2: 2.54429	Sterimol/B3: 5.34884
Sterimol/B4: 6.20651	Sterimol/L: 16.4995

Surface and Volume Properties
Accessible surface: 537.655	Positive charged surface: 332.545	Negative charged surface: 205.11	Volume: 270.125
Hydrophobic surface: 438.025	Hydrophilic surface: 99.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.