MMsINC Database Search


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MMsINC code: MMs02709234

Type: Neutral
Formula: C₁₈H₂₀ClNO₃

SMILES:

Clc1cc(OC(C(=O)NCCc2ccc(OC)cc2)C)ccc1

InChI:

InChI=1/C18H20ClNO3/c1-13(23-17-5-3-4-15(19)12-17)18(21)20-11-10-14-6-8-16(22-2)9-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8012 kcal/mol

Physical Properties
Molecular Weight: 333.815 g/mol	logS: -4.54908	SlogP: 3.47477	Reactive groups: 0

Topological Properties
Globularity: 0.0406842	Sterimol/B1: 2.072	Sterimol/B2: 3.1333	Sterimol/B3: 5.16888
Sterimol/B4: 5.728	Sterimol/L: 20.3267

Surface and Volume Properties
Accessible surface: 623.792	Positive charged surface: 366.182	Negative charged surface: 257.61	Volume: 319.75
Hydrophobic surface: 543.007	Hydrophilic surface: 80.785

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.