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MMsINC code: MMs00667548

Type: Neutral
Formula: C₂₁H₂₀O₆

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7269 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.77997	SlogP: 3.85734	Reactive groups: 1

Topological Properties
Globularity: 0.0810759	Sterimol/B1: 2.3234	Sterimol/B2: 3.07578	Sterimol/B3: 5.3947
Sterimol/B4: 8.92718	Sterimol/L: 16.436

Surface and Volume Properties
Accessible surface: 627.989	Positive charged surface: 385.574	Negative charged surface: 242.415	Volume: 342.25
Hydrophobic surface: 415.421	Hydrophilic surface: 212.568

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00667549
CHEMBRIDGE-ZINC01132499