MMsINC Database Search


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MMsINC code: MMs00587273

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

o1cccc1Cn1c2c(cc(O)cc2)c(C(OC)=O)c1C

InChI:

InChI=1/C16H15NO4/c1-10-15(16(19)20-2)13-8-11(18)5-6-14(13)17(10)9-12-4-3-7-21-12/h3-8,18H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7609 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.42143	SlogP: 3.34962	Reactive groups: 0

Topological Properties
Globularity: 0.160593	Sterimol/B1: 2.05686	Sterimol/B2: 2.357	Sterimol/B3: 5.08105
Sterimol/B4: 8.71405	Sterimol/L: 12.9949

Surface and Volume Properties
Accessible surface: 519.827	Positive charged surface: 300.508	Negative charged surface: 213.783	Volume: 271.125
Hydrophobic surface: 413.996	Hydrophilic surface: 105.831

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.