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MMsINC code: MMs02632151

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

O=C1CCCc2n(c(cc12)-c1ccccc1)-c1ccccc1C(O)=O

InChI:

InChI=1/C21H17NO3/c23-20-12-6-11-18-16(20)13-19(14-7-2-1-3-8-14)22(18)17-10-5-4-9-15(17)21(24)25/h1-5,7-10,13H,6,11-12H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.015 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -4.63594	SlogP: 4.36147	Reactive groups: 0

Topological Properties
Globularity: 0.211214	Sterimol/B1: 3.45797	Sterimol/B2: 3.79566	Sterimol/B3: 5.70543
Sterimol/B4: 8.00902	Sterimol/L: 13.8757

Surface and Volume Properties
Accessible surface: 533.104	Positive charged surface: 319.444	Negative charged surface: 213.66	Volume: 315.75
Hydrophobic surface: 418.309	Hydrophilic surface: 114.795

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

MMs02632152
PUBCHEM-ZINC00086513