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MMsINC code: MMs00667549

Type: Ionized
Formula: C₂₁H₁₉O₆-

SMILES:

O1c2c(cc(CC)c(O)c2)C(=O)C(Oc2ccc(cc2)CC)=C1CC(=O)[O-]

InChI:

InChI=1/C21H20O6/c1-3-12-5-7-14(8-6-12)26-21-18(11-19(23)24)27-17-10-16(22)13(4-2)9-15(17)20(21)25/h5-10,22H,3-4,11H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1237 kcal/mol

Physical Properties
Molecular Weight: 367.377 g/mol	logS: -6.04042	SlogP: 2.52264	Reactive groups: 1

Topological Properties
Globularity: 0.0757279	Sterimol/B1: 2.37521	Sterimol/B2: 3.63994	Sterimol/B3: 5.32415
Sterimol/B4: 8.43859	Sterimol/L: 16.9202

Surface and Volume Properties
Accessible surface: 637.66	Positive charged surface: 370.766	Negative charged surface: 266.894	Volume: 343.625
Hydrophobic surface: 433.66	Hydrophilic surface: 204

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00667548
CHEMBRIDGE-ZINC01132499