MMsINC Database Search


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MMsINC code: MMs03521209

Type: Neutral
Formula: C₂₀H₂₅NO₅

SMILES:

O(C)c1cc(ccc1OC)CC1[N+]([O-])(CCc2c1cc(O)c(OC)c2)C

InChI:

InChI=1/C20H25NO5/c1-21(23)8-7-14-11-19(25-3)17(22)12-15(14)16(21)9-13-5-6-18(24-2)20(10-13)26-4/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.616 kcal/mol

Physical Properties
Molecular Weight: 359.422 g/mol	logS: -3.39205	SlogP: 3.29774	Reactive groups: 0

Topological Properties
Globularity: 0.240537	Sterimol/B1: 2.3457	Sterimol/B2: 3.8415	Sterimol/B3: 4.40256
Sterimol/B4: 10.2483	Sterimol/L: 14.859

Surface and Volume Properties
Accessible surface: 583.493	Positive charged surface: 477.216	Negative charged surface: 106.277	Volume: 341.125
Hydrophobic surface: 503.279	Hydrophilic surface: 80.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.