MMsINC Database Search


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MMsINC code: MMs00859376

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

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

InChI:

InChI=1/C22H22O6/c1-5-25-22(24)15(4)27-16-6-7-18-19(11-16)26-12-20(21(18)23)28-17-9-13(2)8-14(3)10-17/h6-12,15H,5H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.111 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -6.36134	SlogP: 4.12934	Reactive groups: 1

Topological Properties
Globularity: 0.0748047	Sterimol/B1: 2.0596	Sterimol/B2: 4.06259	Sterimol/B3: 5.34907
Sterimol/B4: 8.71064	Sterimol/L: 19.5657

Surface and Volume Properties
Accessible surface: 689.775	Positive charged surface: 419.572	Negative charged surface: 270.202	Volume: 361.125
Hydrophobic surface: 562.582	Hydrophilic surface: 127.193

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.