MMsINC Database Search


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MMsINC code: MMs02261743

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O1c2c(OC1)cc1c(c3c(nc1)CC(CC3=O)(C)C)c2

InChI:

InChI=1/C16H15NO3/c1-16(2)5-11-15(12(18)6-16)10-4-14-13(19-8-20-14)3-9(10)7-17-11/h3-4,7H,5-6,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2886 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -3.71555	SlogP: 3.11857	Reactive groups: 0

Topological Properties
Globularity: 0.0614563	Sterimol/B1: 2.0858	Sterimol/B2: 3.60591	Sterimol/B3: 4.8715
Sterimol/B4: 5.44885	Sterimol/L: 14.4966

Surface and Volume Properties
Accessible surface: 458.857	Positive charged surface: 309.173	Negative charged surface: 140.714	Volume: 250.625
Hydrophobic surface: 327.914	Hydrophilic surface: 130.943

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.