MMsINC Database Search


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MMsINC code: MMs00624015

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1C=C(Oc2ccccc2OCC)C(=O)c2c1cc(OC)cc2

InChI:

InChI=1/C18H16O5/c1-3-21-14-6-4-5-7-15(14)23-17-11-22-16-10-12(20-2)8-9-13(16)18(17)19/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.313 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.7285	SlogP: 3.5894	Reactive groups: 1

Topological Properties
Globularity: 0.0783871	Sterimol/B1: 2.26802	Sterimol/B2: 3.89804	Sterimol/B3: 4.48303
Sterimol/B4: 8.78119	Sterimol/L: 16.329

Surface and Volume Properties
Accessible surface: 564.781	Positive charged surface: 357.027	Negative charged surface: 207.755	Volume: 291.875
Hydrophobic surface: 487.163	Hydrophilic surface: 77.618

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.