MMsINC Database Search


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MMsINC code: MMs00859586

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

O1C=C(Oc2cc(cc(c2)C)C)C(=O)c2c1cc(OC(C(OC)=O)C)cc2

InChI:

InChI=1/C21H20O6/c1-12-7-13(2)9-16(8-12)27-19-11-25-18-10-15(5-6-17(18)20(19)22)26-14(3)21(23)24-4/h5-11,14H,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.32 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -6.03413	SlogP: 3.73924	Reactive groups: 1

Topological Properties
Globularity: 0.0848141	Sterimol/B1: 2.33658	Sterimol/B2: 3.44079	Sterimol/B3: 6.81189
Sterimol/B4: 7.08374	Sterimol/L: 18.7732

Surface and Volume Properties
Accessible surface: 661.872	Positive charged surface: 410.398	Negative charged surface: 251.474	Volume: 347.5
Hydrophobic surface: 555.671	Hydrophilic surface: 106.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.