MMsINC Database Search


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MMsINC code: MMs01467089

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1ncc(cc1)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C14H13ClN2O2/c1-2-19-12-6-4-11(5-7-12)17-14(18)10-3-8-13(15)16-9-10/h3-9H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.943 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.51987	SlogP: 3.386	Reactive groups: 0

Topological Properties
Globularity: 0.0140552	Sterimol/B1: 2.55116	Sterimol/B2: 2.62164	Sterimol/B3: 3.09517
Sterimol/B4: 4.89602	Sterimol/L: 18.2769

Surface and Volume Properties
Accessible surface: 512.651	Positive charged surface: 281.134	Negative charged surface: 231.517	Volume: 252.375
Hydrophobic surface: 421.512	Hydrophilic surface: 91.139

Pharmacophoric Properties
Hydrogen bond donors: 1	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.