MMsINC Database Search


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MMsINC code: MMs00833719

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O1CCc2c(cccc2)C1CNC(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C19H21NO4/c1-22-14-7-8-16(17(11-14)23-2)19(21)20-12-18-15-6-4-3-5-13(15)9-10-24-18/h3-8,11,18H,9-10,12H2,1-2H3,(H,20,21)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.189 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.72618	SlogP: 2.84307	Reactive groups: 0

Topological Properties
Globularity: 0.0305425	Sterimol/B1: 2.30096	Sterimol/B2: 2.61952	Sterimol/B3: 3.99082
Sterimol/B4: 8.38162	Sterimol/L: 17.7258

Surface and Volume Properties
Accessible surface: 597.454	Positive charged surface: 435.022	Negative charged surface: 162.431	Volume: 319.75
Hydrophobic surface: 541.14	Hydrophilic surface: 56.314

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.