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MMsINC code: MMs00870594

Type: Ionized
Formula: C₂₁H₁₅O₆-

SMILES:

O1c2c(cc3c(occ3-c3ccc(OC)cc3)c2)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C21H16O6/c1-11-14-7-16-17(12-3-5-13(25-2)6-4-12)10-26-18(16)9-19(14)27-21(24)15(11)8-20(22)23/h3-7,9-10H,8H2,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6246 kcal/mol

Physical Properties
Molecular Weight: 363.345 g/mol	logS: -7.17129	SlogP: 2.9409	Reactive groups: 0

Topological Properties
Globularity: 0.0332241	Sterimol/B1: 2.59756	Sterimol/B2: 3.36278	Sterimol/B3: 4.06814
Sterimol/B4: 7.52413	Sterimol/L: 16.5136

Surface and Volume Properties
Accessible surface: 586.834	Positive charged surface: 320.071	Negative charged surface: 262.148	Volume: 329
Hydrophobic surface: 427.954	Hydrophilic surface: 158.88

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:

MMs00870593
CHEMDIV-ZINC02091148