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MMsINC code: MMs00429410

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

O(CCn1c(ccc1CCC(O)=O)-c1ccc(cc1)C)C

InChI:

InChI=1/C17H21NO3/c1-13-3-5-14(6-4-13)16-9-7-15(8-10-17(19)20)18(16)11-12-21-2/h3-7,9H,8,10-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7029 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -2.79956	SlogP: 3.39349	Reactive groups: 0

Topological Properties
Globularity: 0.0734632	Sterimol/B1: 2.89648	Sterimol/B2: 4.14782	Sterimol/B3: 4.43813
Sterimol/B4: 6.89595	Sterimol/L: 16.2728

Surface and Volume Properties
Accessible surface: 558.107	Positive charged surface: 370.382	Negative charged surface: 187.725	Volume: 294
Hydrophobic surface: 442.743	Hydrophilic surface: 115.364

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

MMs00429411
ASINEX-ZINC05000383