MMsINC Database Search


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MMsINC code: MMs00096550

Type: Neutral
Formula: C₁₈H₁₆O₆

SMILES:

O1C(c2c(c(OC)c(OC)cc2)C1=O)CC(=O)c1ccccc1O

InChI:

InChI=1/C18H16O6/c1-22-14-8-7-11-15(24-18(21)16(11)17(14)23-2)9-13(20)10-5-3-4-6-12(10)19/h3-8,15,19H,9H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.673 kcal/mol

Physical Properties
Molecular Weight: 328.32 g/mol	logS: -3.60899	SlogP: 2.9894	Reactive groups: 0

Topological Properties
Globularity: 0.0826734	Sterimol/B1: 2.16252	Sterimol/B2: 3.71544	Sterimol/B3: 3.86908
Sterimol/B4: 7.15133	Sterimol/L: 16.7842

Surface and Volume Properties
Accessible surface: 564.01	Positive charged surface: 382.644	Negative charged surface: 181.366	Volume: 300.375
Hydrophobic surface: 426.577	Hydrophilic surface: 137.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.