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MMsINC code: MMs03291072

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

OC(=O)c1c2c3c(CCc3cc1)ccc2C(=O)N(C)C

InChI:

InChI=1/C16H15NO3/c1-17(2)15(18)11-7-5-9-3-4-10-6-8-12(16(19)20)14(11)13(9)10/h5-8H,3-4H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2163 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -4.1181	SlogP: 2.33834	Reactive groups: 0

Topological Properties
Globularity: 0.0842093	Sterimol/B1: 3.23911	Sterimol/B2: 3.64307	Sterimol/B3: 4.45117
Sterimol/B4: 5.46393	Sterimol/L: 12.6787

Surface and Volume Properties
Accessible surface: 462.902	Positive charged surface: 322.451	Negative charged surface: 132.338	Volume: 251.875
Hydrophobic surface: 380.258	Hydrophilic surface: 82.644

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03291073
PUBCHEM-ZINC05508933