MMsINC Database Search


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MMsINC code: MMs00714581

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1cc(NC(=O)CCCOc2ccccc2)c(OC)cc1

InChI:

InChI=1/C17H18ClNO3/c1-21-16-10-9-13(18)12-15(16)19-17(20)8-5-11-22-14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9813 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.30005	SlogP: 4.1463	Reactive groups: 0

Topological Properties
Globularity: 0.0119908	Sterimol/B1: 2.40168	Sterimol/B2: 2.55401	Sterimol/B3: 3.15365
Sterimol/B4: 8.54702	Sterimol/L: 18.4753

Surface and Volume Properties
Accessible surface: 593.366	Positive charged surface: 363.187	Negative charged surface: 230.179	Volume: 301.625
Hydrophobic surface: 542.763	Hydrophilic surface: 50.603

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.