MMsINC Database Search


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MMsINC code: MMs00677602

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O1c2c(ccc(OCc3cc(OC)ccc3)c2C)C(C)=C(CC(OC)=O)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.344 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -5.43021	SlogP: 4.10462	Reactive groups: 1

Topological Properties
Globularity: 0.0492604	Sterimol/B1: 2.18486	Sterimol/B2: 2.76054	Sterimol/B3: 5.28202
Sterimol/B4: 6.67116	Sterimol/L: 21.6454

Surface and Volume Properties
Accessible surface: 663.332	Positive charged surface: 455.257	Negative charged surface: 208.075	Volume: 363.5
Hydrophobic surface: 567.99	Hydrophilic surface: 95.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.