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MMsINC code: MMs02966597

Type: Ionized
Formula: C₂₀H₁₉NO₄-2

SMILES:

O=C([O-])C(\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)[O-])=C1CCCCC1

InChI:

InChI=1/C20H21NO4/c1-21-12-14(15-9-5-6-10-17(15)21)11-16(19(22)23)18(20(24)25)13-7-3-2-4-8-13/h5-6,9-12H,2-4,7-8H2,1H3,(H,22,23)(H,24,25)/p-2/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3095 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.18058	SlogP: 1.6814	Reactive groups: 0

Topological Properties
Globularity: 0.24889	Sterimol/B1: 2.09366	Sterimol/B2: 4.039	Sterimol/B3: 5.91168
Sterimol/B4: 8.58125	Sterimol/L: 13.8471

Surface and Volume Properties
Accessible surface: 564.895	Positive charged surface: 325.768	Negative charged surface: 235.503	Volume: 326.5
Hydrophobic surface: 418.149	Hydrophilic surface: 146.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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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Parent related molecule:

MMs02966596
PUBCHEM-ZINC02956914