MMsINC Database Search


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MMsINC code: MMs00761906

Type: Tautomer
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)=71.4038 kcal/mol

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

Topological Properties
Globularity: 0.0651591	Sterimol/B1: 2.59773	Sterimol/B2: 3.47116	Sterimol/B3: 4.2065
Sterimol/B4: 5.73716	Sterimol/L: 16.4745

Surface and Volume Properties
Accessible surface: 530.56	Positive charged surface: 323.798	Negative charged surface: 206.762	Volume: 287.875
Hydrophobic surface: 358.056	Hydrophilic surface: 172.504

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

search links for this molecule:

Parent related molecule:

MMs00761905
CHEMBRIDGE-ZINC04116081