MMsINC Database Search


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MMsINC code: MMs02847363

Type: Neutral
Formula: C₂₀H₂₄NO₄+

SMILES:

O(C)c1cc2CC[N+](C3Cc4cc(O)c(OC)cc4-c(c23)c1O)(C)C

InChI:

InChI=1/C20H23NO4/c1-21(2)6-5-11-9-17(25-4)20(23)19-13-10-16(24-3)15(22)8-12(13)7-14(21)18(11)19/h8-10,14H,5-7H2,1-4H3,(H-,22,23)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.176 kcal/mol

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

Topological Properties
Globularity: 0.073443	Sterimol/B1: 2.09299	Sterimol/B2: 3.7895	Sterimol/B3: 4.76955
Sterimol/B4: 8.96694	Sterimol/L: 13.7866

Surface and Volume Properties
Accessible surface: 546.654	Positive charged surface: 452.73	Negative charged surface: 85.7326	Volume: 325.375
Hydrophobic surface: 415.237	Hydrophilic surface: 131.417

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.