MMsINC Database Search


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MMsINC code: MMs02578726

Type: Neutral
Formula: C₂₀H₂₁O₃+

SMILES:

[o+]1c2c(cc(C)c(c2)C)c(OCC)cc1-c1ccc(OC)cc1

InChI:

InChI=1/C20H21O3/c1-5-22-19-12-18(15-6-8-16(21-4)9-7-15)23-20-11-14(3)13(2)10-17(19)20/h6-12H,5H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.997 kcal/mol

Physical Properties
Molecular Weight: 309.385 g/mol	logS: -6.87545	SlogP: 5.40504	Reactive groups: 0

Topological Properties
Globularity: 0.0115372	Sterimol/B1: 2.26433	Sterimol/B2: 2.38268	Sterimol/B3: 2.5073
Sterimol/B4: 10.4895	Sterimol/L: 17.1242

Surface and Volume Properties
Accessible surface: 589.418	Positive charged surface: 388.892	Negative charged surface: 189.706	Volume: 313.125
Hydrophobic surface: 535.861	Hydrophilic surface: 53.557

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.