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MMsINC code: MMs02874682

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(CNc1cc(ccc1)-c1cc(ccc1)CCC(O)=O)C

InChI:

InChI=1/C17H19NO3/c1-21-12-18-16-7-3-6-15(11-16)14-5-2-4-13(10-14)8-9-17(19)20/h2-7,10-11,18H,8-9,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9697 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.36865	SlogP: 3.38657	Reactive groups: 0

Topological Properties
Globularity: 0.0451902	Sterimol/B1: 2.49567	Sterimol/B2: 4.26322	Sterimol/B3: 4.92371
Sterimol/B4: 5.24678	Sterimol/L: 17.9739

Surface and Volume Properties
Accessible surface: 553.46	Positive charged surface: 353.739	Negative charged surface: 188.902	Volume: 285.875
Hydrophobic surface: 413.084	Hydrophilic surface: 140.376

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02874683
PUBCHEM-ZINC02135180