MMsINC Database Search


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MMsINC code: MMs02412377

Type: Neutral
Formula: C₂₁H₂₄O₇

SMILES:

O(C)c1c(C(=O)\C=C\c2ccc(OCC)cc2)c(O)c(OC)c(OC)c1OC

InChI:

InChI=1/C21H24O7/c1-6-28-14-10-7-13(8-11-14)9-12-15(22)16-17(23)19(25-3)21(27-5)20(26-4)18(16)24-2/h7-12,23H,6H2,1-5H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.129 kcal/mol

Physical Properties
Molecular Weight: 388.416 g/mol	logS: -4.18067	SlogP: 3.7214	Reactive groups: 1

Topological Properties
Globularity: 0.112805	Sterimol/B1: 4.00547	Sterimol/B2: 4.41582	Sterimol/B3: 5.80818
Sterimol/B4: 7.1835	Sterimol/L: 19.1473

Surface and Volume Properties
Accessible surface: 696.991	Positive charged surface: 530.47	Negative charged surface: 166.521	Volume: 375
Hydrophobic surface: 593.991	Hydrophilic surface: 103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.