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MMsINC code: MMs03101549

Type: Ionized
Formula: C₂₁H₁₈NO₄-

SMILES:

O(C)c1cc2c(n(C(=O)\C=C\c3ccccc3)c(C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C21H19NO4/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,25)/p-1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5751 kcal/mol

Physical Properties
Molecular Weight: 348.378 g/mol	logS: -4.88491	SlogP: 2.60429	Reactive groups: 0

Topological Properties
Globularity: 0.0527944	Sterimol/B1: 2.96577	Sterimol/B2: 4.00126	Sterimol/B3: 4.75805
Sterimol/B4: 6.63077	Sterimol/L: 18.5938

Surface and Volume Properties
Accessible surface: 603.428	Positive charged surface: 335.29	Negative charged surface: 263.477	Volume: 336.625
Hydrophobic surface: 483.478	Hydrophilic surface: 119.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs03101548
PUBCHEM-ZINC04212527