MMsINC Database Search


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MMsINC code: MMs02290334

Type: Neutral
Formula: C₂₀H₂₀O₅

SMILES:

O(C)c1cc2c(cc1OC)C=Cc1cc(OC)c(OC)cc1CC2=O

InChI:

InChI=1/C20H20O5/c1-22-17-8-12-5-6-13-9-18(23-2)20(25-4)11-15(13)16(21)7-14(12)10-19(17)24-3/h5-6,8-11H,7H2,1-4H3/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.548 kcal/mol

Physical Properties
Molecular Weight: 340.375 g/mol	logS: -4.32246	SlogP: 3.63017	Reactive groups: 0

Topological Properties
Globularity: 0.0703452	Sterimol/B1: 2.09732	Sterimol/B2: 2.30054	Sterimol/B3: 5.40877
Sterimol/B4: 7.57176	Sterimol/L: 14.7021

Surface and Volume Properties
Accessible surface: 597.095	Positive charged surface: 474.578	Negative charged surface: 122.517	Volume: 323.625
Hydrophobic surface: 528.252	Hydrophilic surface: 68.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.