MMsINC Database Search


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MMsINC code: MMs02617904

Type: Neutral
Formula: C₂₀H₂₄NO₄+

SMILES:

O(C)c1cc2CC[N+](C3Cc4c(-c(c23)c1O)c(O)c(OC)cc4)(C)C

InChI:

InChI=1/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.89 kcal/mol

Physical Properties
Molecular Weight: 342.415 g/mol	logS: -3.29693	SlogP: 3.10714	Reactive groups: 0

Topological Properties
Globularity: 0.0774881	Sterimol/B1: 2.02146	Sterimol/B2: 3.19503	Sterimol/B3: 3.79507
Sterimol/B4: 10.7603	Sterimol/L: 14.166

Surface and Volume Properties
Accessible surface: 556.564	Positive charged surface: 460.357	Negative charged surface: 90.3652	Volume: 327.875
Hydrophobic surface: 441.435	Hydrophilic surface: 115.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.