MMsINC Database Search


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MMsINC code: MMs00868033

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O1C=C(Oc2cc(ccc2C)C)C(=O)c2c1cc(OCC(OCCC)=O)cc2

InChI:

InChI=1/C22H22O6/c1-4-9-25-21(23)13-26-16-7-8-17-19(11-16)27-12-20(22(17)24)28-18-10-14(2)5-6-15(18)3/h5-8,10-12H,4,9,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.935 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -5.92245	SlogP: 4.13094	Reactive groups: 1

Topological Properties
Globularity: 0.0339518	Sterimol/B1: 3.48021	Sterimol/B2: 4.17211	Sterimol/B3: 4.42805
Sterimol/B4: 5.20393	Sterimol/L: 23.0943

Surface and Volume Properties
Accessible surface: 686.697	Positive charged surface: 425.191	Negative charged surface: 261.506	Volume: 361.875
Hydrophobic surface: 573.627	Hydrophilic surface: 113.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.