MMsINC Database Search


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MMsINC code: MMs02732512

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)-c1c(C(=O)C)c([nH]c1C)C

InChI:

InChI=1/C15H17NO2/c1-9-14(11(3)17)15(10(2)16-9)12-5-7-13(18-4)8-6-12/h5-8,16H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6282 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.24391	SlogP: 3.50974	Reactive groups: 0

Topological Properties
Globularity: 0.111208	Sterimol/B1: 2.15821	Sterimol/B2: 3.29155	Sterimol/B3: 3.87033
Sterimol/B4: 8.15	Sterimol/L: 14.5122

Surface and Volume Properties
Accessible surface: 486.459	Positive charged surface: 327.684	Negative charged surface: 158.775	Volume: 250.25
Hydrophobic surface: 413.778	Hydrophilic surface: 72.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.