MMsINC Database Search


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MMsINC code: MMs02557785

Type: Neutral
Formula: C₂₇H₂₄O₈

SMILES:

O1C=C(Oc2ccccc2CC)C(=O)c2c1cc(OC(=O)c1cc(OC)c(OC)c(OC)c1)cc2

InChI:

InChI=1/C27H24O8/c1-5-16-8-6-7-9-20(16)35-24-15-33-21-14-18(10-11-19(21)25(24)28)34-27(29)17-12-22(30-2)26(32-4)23(13-17)31-3/h6-15H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.286 kcal/mol

Physical Properties
Molecular Weight: 476.481 g/mol	logS: -7.24142	SlogP: 4.98947	Reactive groups: 1

Topological Properties
Globularity: 0.0633242	Sterimol/B1: 3.27379	Sterimol/B2: 4.6237	Sterimol/B3: 5.0763
Sterimol/B4: 8.54621	Sterimol/L: 21.1977

Surface and Volume Properties
Accessible surface: 787.373	Positive charged surface: 534.396	Negative charged surface: 252.976	Volume: 440.75
Hydrophobic surface: 678.257	Hydrophilic surface: 109.116

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0

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Ions/Tautomers related molecules: no related molecules available.