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MMsINC code: MMs03339432

Type: Ionized
Formula: C₂₀H₁₅O₄-

SMILES:

OC(=O)\C=C(\C(=C\c1cc-2c(Cc3c-2cccc3)cc1)\C(=O)[O-])/C

InChI:

InChI=1/C20H16O4/c1-12(8-19(21)22)17(20(23)24)9-13-6-7-15-11-14-4-2-3-5-16(14)18(15)10-13/h2-10H,11H2,1H3,(H,21,22)(H,23,24)/p-1/b12-8-,17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7104 kcal/mol

Physical Properties
Molecular Weight: 319.336 g/mol	logS: -5.85946	SlogP: 2.42197	Reactive groups: 0

Topological Properties
Globularity: 0.13272	Sterimol/B1: 2.70128	Sterimol/B2: 4.10724	Sterimol/B3: 5.81807
Sterimol/B4: 5.99699	Sterimol/L: 15.0268

Surface and Volume Properties
Accessible surface: 541.734	Positive charged surface: 288.594	Negative charged surface: 243.7	Volume: 304.75
Hydrophobic surface: 387.296	Hydrophilic surface: 154.438

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03339431
PUBCHEM-ZINC05663196