MMsINC Database Search


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MMsINC code: MMs03207857

Type: Neutral
Formula: C₂₃H₃₀O₇

SMILES:

O(C(C(O)c1cc(OC)c(OC)c(OC)c1)C)c1c(OC)cc(cc1OC)\C=C\C

InChI:

InChI=1/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8-14,21,24H,1-7H3/b9-8+/t14-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.075 kcal/mol

Physical Properties
Molecular Weight: 418.486 g/mol	logS: -5.00682	SlogP: 4.3591	Reactive groups: 0

Topological Properties
Globularity: 0.246481	Sterimol/B1: 2.52018	Sterimol/B2: 4.87587	Sterimol/B3: 6.55264
Sterimol/B4: 9.69147	Sterimol/L: 13.952

Surface and Volume Properties
Accessible surface: 678.669	Positive charged surface: 536	Negative charged surface: 142.669	Volume: 413.75
Hydrophobic surface: 588.632	Hydrophilic surface: 90.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.