MMsINC Database Search


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MMsINC code: MMs02091858

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(C)c1cc(OC)cc(O)c1C(=O)\C=C\c1cc(OC)c(O)cc1

InChI:

InChI=1/C18H18O6/c1-22-12-9-15(21)18(17(10-12)24-3)14(20)7-5-11-4-6-13(19)16(8-11)23-2/h4-10,19,21H,1-3H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.172 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -3.39075	SlogP: 3.0197	Reactive groups: 1

Topological Properties
Globularity: 0.0967858	Sterimol/B1: 2.44857	Sterimol/B2: 4.17493	Sterimol/B3: 4.64308
Sterimol/B4: 7.19834	Sterimol/L: 18.2796

Surface and Volume Properties
Accessible surface: 602.655	Positive charged surface: 430.294	Negative charged surface: 172.361	Volume: 307.625
Hydrophobic surface: 458.466	Hydrophilic surface: 144.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.