MMsINC Database Search


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MMsINC code: MMs02578690

Type: Neutral
Formula: C₂₀H₂₁O₄+

SMILES:

[o+]1c2c(cc(cc2)CC)c(OCC)cc1-c1cc(OC)c(O)cc1

InChI:

InChI=1/C20H20O4/c1-4-13-6-9-17-15(10-13)19(23-5-2)12-18(24-17)14-7-8-16(21)20(11-14)22-3/h6-12H,4-5H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.896 kcal/mol

Physical Properties
Molecular Weight: 325.384 g/mol	logS: -6.5548	SlogP: 5.05617	Reactive groups: 0

Topological Properties
Globularity: 0.0242664	Sterimol/B1: 2.04259	Sterimol/B2: 3.28642	Sterimol/B3: 3.47217
Sterimol/B4: 9.28463	Sterimol/L: 16.3726

Surface and Volume Properties
Accessible surface: 612.436	Positive charged surface: 414.77	Negative charged surface: 184.945	Volume: 319.25
Hydrophobic surface: 487.725	Hydrophilic surface: 124.711

Pharmacophoric Properties
Hydrogen bond donors: 1	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.