MMsINC Database Search


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MMsINC code: MMs01046643

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1cc(NC(=O)N2CC(Oc3c2cc(cc3)C)C)c(OC)cc1

InChI:

InChI=1/C18H19ClN2O3/c1-11-4-6-17-15(8-11)21(10-12(2)24-17)18(22)20-14-9-13(19)5-7-16(14)23-3/h4-9,12H,10H2,1-3H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.277 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.93108	SlogP: 4.47642	Reactive groups: 0

Topological Properties
Globularity: 0.0431674	Sterimol/B1: 2.59361	Sterimol/B2: 2.92866	Sterimol/B3: 4.23033
Sterimol/B4: 9.46731	Sterimol/L: 14.6508

Surface and Volume Properties
Accessible surface: 596.807	Positive charged surface: 373.434	Negative charged surface: 223.373	Volume: 316.625
Hydrophobic surface: 540.15	Hydrophilic surface: 56.657

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.