MMsINC Database Search


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MMsINC code: MMs00489089

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C(=O)c1c2c(nc(C)c1CC=C(C)C)cccc2)C

InChI:

InChI=1/C17H19NO2/c1-11(2)9-10-13-12(3)18-15-8-6-5-7-14(15)16(13)17(19)20-4/h5-9H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4711 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.4875	SlogP: 3.83849	Reactive groups: 0

Topological Properties
Globularity: 0.146721	Sterimol/B1: 2.31077	Sterimol/B2: 2.56604	Sterimol/B3: 5.0815
Sterimol/B4: 9.00345	Sterimol/L: 13.7974

Surface and Volume Properties
Accessible surface: 499.736	Positive charged surface: 328.503	Negative charged surface: 166.396	Volume: 277.625
Hydrophobic surface: 450.093	Hydrophilic surface: 49.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.