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MMsINC code: MMs02578455

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2c(cc(cc2)CC)C(=O)C(OC(C(O)=O)C)=C1c1ccc(OC)cc1

InChI:

InChI=1/C21H20O6/c1-4-13-5-10-17-16(11-13)18(22)20(26-12(2)21(23)24)19(27-17)14-6-8-15(25-3)9-7-14/h5-12H,4H2,1-3H3,(H,23,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.128 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.99747	SlogP: 3.69117	Reactive groups: 1

Topological Properties
Globularity: 0.0518548	Sterimol/B1: 3.07561	Sterimol/B2: 4.0571	Sterimol/B3: 4.81729
Sterimol/B4: 5.57051	Sterimol/L: 18.335

Surface and Volume Properties
Accessible surface: 615.619	Positive charged surface: 400.575	Negative charged surface: 215.043	Volume: 342.25
Hydrophobic surface: 460.591	Hydrophilic surface: 155.028

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02578456
OTAVA-ZINC01987736