MMsINC Database Search


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MMsINC code: MMs00071463

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O1CCc2c(cccc2)C1CNC(=O)c1ccc(OC)cc1O

InChI:

InChI=1/C18H19NO4/c1-22-13-6-7-15(16(20)10-13)18(21)19-11-17-14-5-3-2-4-12(14)8-9-23-17/h2-7,10,17,20H,8-9,11H2,1H3,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2964 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.31385	SlogP: 2.54007	Reactive groups: 0

Topological Properties
Globularity: 0.0256383	Sterimol/B1: 2.4923	Sterimol/B2: 3.29822	Sterimol/B3: 3.73215
Sterimol/B4: 6.59128	Sterimol/L: 18.0594

Surface and Volume Properties
Accessible surface: 569.484	Positive charged surface: 388.358	Negative charged surface: 181.126	Volume: 299.25
Hydrophobic surface: 474.175	Hydrophilic surface: 95.309

Pharmacophoric Properties
Hydrogen bond donors: 2	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.