MMsINC Database Search


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MMsINC code: MMs00236243

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O1c2c(N(Cc3ccc(OC)cc3)C(=O)C1C)cccc2

InChI:

InChI=1/C17H17NO3/c1-12-17(19)18(15-5-3-4-6-16(15)21-12)11-13-7-9-14(20-2)10-8-13/h3-10,12H,11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3617 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.82569	SlogP: 3.2757	Reactive groups: 0

Topological Properties
Globularity: 0.120317	Sterimol/B1: 3.17093	Sterimol/B2: 3.37992	Sterimol/B3: 4.08594
Sterimol/B4: 7.08694	Sterimol/L: 14.5284

Surface and Volume Properties
Accessible surface: 506.365	Positive charged surface: 330.7	Negative charged surface: 175.665	Volume: 275.25
Hydrophobic surface: 428.743	Hydrophilic surface: 77.622

Pharmacophoric Properties
Hydrogen bond donors: 0	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.