MMsINC Database Search


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MMsINC code: MMs00868036

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O1C=C(Oc2cc(ccc2C)C)C(=O)c2c1cc(OC(OCCCC)=O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6026 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -6.4021	SlogP: 5.11444	Reactive groups: 1

Topological Properties
Globularity: 0.0355639	Sterimol/B1: 3.61172	Sterimol/B2: 4.12106	Sterimol/B3: 4.14353
Sterimol/B4: 6.43126	Sterimol/L: 20.9462

Surface and Volume Properties
Accessible surface: 689.439	Positive charged surface: 422.848	Negative charged surface: 266.591	Volume: 364.625
Hydrophobic surface: 573.268	Hydrophilic surface: 116.171

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.