MMsINC Database Search


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MMsINC code: MMs02573004

Type: Neutral
Formula: C₂₂H₂₂O₇

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OC(C(OCCOC)=O)C)cc2

InChI:

InChI=1/C22H22O7/c1-14-5-4-6-16(11-14)29-20-13-27-19-12-17(7-8-18(19)21(20)23)28-15(2)22(24)26-10-9-25-3/h4-8,11-13,15H,9-10H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.781 kcal/mol

Physical Properties
Molecular Weight: 398.411 g/mol	logS: -5.70285	SlogP: 3.44742	Reactive groups: 1

Topological Properties
Globularity: 0.0575302	Sterimol/B1: 2.18948	Sterimol/B2: 3.49711	Sterimol/B3: 6.42487
Sterimol/B4: 8.15669	Sterimol/L: 19.3304

Surface and Volume Properties
Accessible surface: 714.536	Positive charged surface: 463.269	Negative charged surface: 251.267	Volume: 372.375
Hydrophobic surface: 603.509	Hydrophilic surface: 111.027

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.