MMsINC Database Search


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MMsINC code: MMs00761905

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

Oc1ccc(cc1)CC\N=C\C1C(=O)CC(CC1=O)(C)C

InChI:

InChI=1/C17H21NO3/c1-17(2)9-15(20)14(16(21)10-17)11-18-8-7-12-3-5-13(19)6-4-12/h3-6,11,14,19H,7-10H2,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7112 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -2.74935	SlogP: 2.57987	Reactive groups: 0

Topological Properties
Globularity: 0.0517069	Sterimol/B1: 3.77778	Sterimol/B2: 3.85343	Sterimol/B3: 3.96538
Sterimol/B4: 4.5576	Sterimol/L: 17.0357

Surface and Volume Properties
Accessible surface: 552.361	Positive charged surface: 335.737	Negative charged surface: 216.625	Volume: 289.25
Hydrophobic surface: 379.17	Hydrophilic surface: 173.191

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

MMs00761906
CHEMBRIDGE-ZINC04116081