MMsINC Database Search


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MMsINC code: MMs00867736

Type: Neutral
Formula: C₂₃H₂₄O₆

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OCC(OCCCCC)=O)cc2

InChI:

InChI=1/C23H24O6/c1-3-4-5-11-26-22(24)15-27-17-9-10-19-20(13-17)28-14-21(23(19)25)29-18-8-6-7-16(2)12-18/h6-10,12-14H,3-5,11,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6527 kcal/mol

Physical Properties
Molecular Weight: 396.439 g/mol	logS: -6.79242	SlogP: 4.60272	Reactive groups: 1

Topological Properties
Globularity: 0.0186249	Sterimol/B1: 3.84906	Sterimol/B2: 3.92507	Sterimol/B3: 3.94084
Sterimol/B4: 5.4657	Sterimol/L: 25.0191

Surface and Volume Properties
Accessible surface: 733.097	Positive charged surface: 464.168	Negative charged surface: 268.929	Volume: 380.75
Hydrophobic surface: 619.84	Hydrophilic surface: 113.257

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.