MMsINC Database Search


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MMsINC code: MMs02869624

Type: Neutral
Formula: C₁₉H₂₀ClNO₃

SMILES:

Clc1ccc(cc1NC(=O)CCCc1ccccc1)C(OCC)=O

InChI:

InChI=1/C19H20ClNO3/c1-2-24-19(23)15-11-12-16(20)17(13-15)21-18(22)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7397 kcal/mol

Physical Properties
Molecular Weight: 345.826 g/mol	logS: -5.25671	SlogP: 4.47807	Reactive groups: 0

Topological Properties
Globularity: 0.0369063	Sterimol/B1: 2.51087	Sterimol/B2: 3.76742	Sterimol/B3: 3.7707
Sterimol/B4: 9.35617	Sterimol/L: 18.2545

Surface and Volume Properties
Accessible surface: 647.065	Positive charged surface: 379.159	Negative charged surface: 267.905	Volume: 330.875
Hydrophobic surface: 550.23	Hydrophilic surface: 96.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.