MMsINC Database Search


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MMsINC code: MMs02495111

Type: Neutral
Formula: C₁₉H₁₈O₇

SMILES:

O1c2cc(OC)c3c(Oc4c(cccc4O)C3=O)c2CC1C(O)(CO)C

InChI:

InChI=1/C19H18O7/c1-19(23,8-20)14-6-10-12(25-14)7-13(24-2)15-16(22)9-4-3-5-11(21)17(9)26-18(10)15/h3-5,7,14,20-21,23H,6,8H2,1-2H3/t14-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.21 kcal/mol

Physical Properties
Molecular Weight: 358.346 g/mol	logS: -3.85145	SlogP: 1.78427	Reactive groups: 0

Topological Properties
Globularity: 0.0292889	Sterimol/B1: 2.96484	Sterimol/B2: 3.15435	Sterimol/B3: 3.47455
Sterimol/B4: 9.42436	Sterimol/L: 16.7007

Surface and Volume Properties
Accessible surface: 579.445	Positive charged surface: 410.77	Negative charged surface: 168.676	Volume: 316.25
Hydrophobic surface: 393.09	Hydrophilic surface: 186.355

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.