MMsINC Database Search


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MMsINC code: MMs03398622

Type: Neutral
Formula: C₂₂H₁₈O₇

SMILES:

OC1CC(CC)=C(c2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)ccc2)C(OC)=O

InChI:

InChI=1/C22H18O7/c1-3-9-7-14(24)17-11(15(9)22(28)29-2)8-12-18(21(17)27)20(26)16-10(19(12)25)5-4-6-13(16)23/h4-6,8,14,23-24,27H,3,7H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.137 kcal/mol

Physical Properties
Molecular Weight: 394.379 g/mol	logS: -4.70564	SlogP: 2.7424	Reactive groups: 0

Topological Properties
Globularity: 0.0384698	Sterimol/B1: 2.22851	Sterimol/B2: 4.47355	Sterimol/B3: 5.15725
Sterimol/B4: 6.56103	Sterimol/L: 16.6526

Surface and Volume Properties
Accessible surface: 612.376	Positive charged surface: 397.707	Negative charged surface: 214.669	Volume: 347.875
Hydrophobic surface: 380.172	Hydrophilic surface: 232.204

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.