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MMsINC code: MMs03357797

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

Oc1c(CN(C)C)c(O)ccc1C(=O)c1ccccc1

InChI:

InChI=1/C16H17NO3/c1-17(2)10-13-14(18)9-8-12(16(13)20)15(19)11-6-4-3-5-7-11/h3-9,18,20H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2404 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.60524	SlogP: 2.6568	Reactive groups: 0

Topological Properties
Globularity: 0.143368	Sterimol/B1: 2.36233	Sterimol/B2: 3.32264	Sterimol/B3: 5.31627
Sterimol/B4: 6.98407	Sterimol/L: 14.2589

Surface and Volume Properties
Accessible surface: 499.501	Positive charged surface: 331.86	Negative charged surface: 167.642	Volume: 265.625
Hydrophobic surface: 397.013	Hydrophilic surface: 102.488

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03357798
PUBCHEM-ZINC05719560