MMsINC Database Search


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MMsINC code: MMs02484392

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1c2c(cc3OCOc3c2)C(C(C(OCC)=O)=C1C)c1ccc(OC)cc1

InChI:

InChI=1/C21H20O6/c1-4-24-21(22)19-12(2)27-16-10-18-17(25-11-26-18)9-15(16)20(19)13-5-7-14(23-3)8-6-13/h5-10,20H,4,11H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7311 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -4.91098	SlogP: 3.7853	Reactive groups: 0

Topological Properties
Globularity: 0.168651	Sterimol/B1: 3.72853	Sterimol/B2: 4.17366	Sterimol/B3: 4.25548
Sterimol/B4: 8.70338	Sterimol/L: 16.4643

Surface and Volume Properties
Accessible surface: 615.624	Positive charged surface: 421.869	Negative charged surface: 193.755	Volume: 341.375
Hydrophobic surface: 498.445	Hydrophilic surface: 117.179

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.