MMsINC Database Search


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MMsINC code: MMs00592899

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

o1c(ccc1COc1ccc(cc1OC)CC=C)C(OC)=O

InChI:

InChI=1/C17H18O5/c1-4-5-12-6-8-14(16(10-12)19-2)21-11-13-7-9-15(22-13)17(18)20-3/h4,6-10H,1,5,11H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5396 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -5.01137	SlogP: 3.64867	Reactive groups: 0

Topological Properties
Globularity: 0.100412	Sterimol/B1: 2.39937	Sterimol/B2: 4.5558	Sterimol/B3: 4.96901
Sterimol/B4: 7.41992	Sterimol/L: 17.6796

Surface and Volume Properties
Accessible surface: 600.318	Positive charged surface: 413.669	Negative charged surface: 186.649	Volume: 296.25
Hydrophobic surface: 478.814	Hydrophilic surface: 121.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.