MMsINC Database Search


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MMsINC code: MMs02578708

Type: Neutral
Formula: C₂₁H₂₃O₄+

SMILES:

[o+]1c2c(cc(cc2C)C)c(OCC)cc1-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H23O4/c1-6-24-19-12-18(15-7-8-17(22-4)20(11-15)23-5)25-21-14(3)9-13(2)10-16(19)21/h7-12H,6H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.293 kcal/mol

Physical Properties
Molecular Weight: 339.411 g/mol	logS: -6.61238	SlogP: 5.41364	Reactive groups: 0

Topological Properties
Globularity: 0.0141308	Sterimol/B1: 2.4365	Sterimol/B2: 2.49829	Sterimol/B3: 2.50704
Sterimol/B4: 10.7421	Sterimol/L: 16.8074

Surface and Volume Properties
Accessible surface: 620.568	Positive charged surface: 441.624	Negative charged surface: 168.124	Volume: 342.5
Hydrophobic surface: 561.288	Hydrophilic surface: 59.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.