MMsINC Database Search


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MMsINC code: MMs01161286

Type: Neutral
Formula: C₁₆H₁₈ClNO₃

SMILES:

Clc1ccccc1C(=O)N(Cc1oc(cc1)C)CCOC

InChI:

InChI=1/C16H18ClNO3/c1-12-7-8-13(21-12)11-18(9-10-20-2)16(19)14-5-3-4-6-15(14)17/h3-8H,9-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9039 kcal/mol

Physical Properties
Molecular Weight: 307.777 g/mol	logS: -4.13481	SlogP: 3.79662	Reactive groups: 0

Topological Properties
Globularity: 0.1427	Sterimol/B1: 2.32536	Sterimol/B2: 3.60545	Sterimol/B3: 5.07824
Sterimol/B4: 9.76968	Sterimol/L: 13.3429

Surface and Volume Properties
Accessible surface: 536.789	Positive charged surface: 339.495	Negative charged surface: 197.294	Volume: 292.625
Hydrophobic surface: 504.828	Hydrophilic surface: 31.961

Pharmacophoric Properties
Hydrogen bond donors: 0	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.