MMsINC Database Search


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MMsINC code: MMs02252337

Type: Neutral
Formula: C₂₃H₃₀NO₅+

SMILES:

O(C)C1=CC2=C(c3c(cc(OC)c(OC)c3OC)CCC2[N+](C)(C)C)C=CC1=O

InChI:

InChI=1/C23H30NO5/c1-24(2,3)17-10-8-14-12-20(27-5)22(28-6)23(29-7)21(14)15-9-11-18(25)19(26-4)13-16(15)17/h9,11-13,17H,8,10H2,1-7H3/q+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=310.348 kcal/mol

Physical Properties
Molecular Weight: 400.495 g/mol	logS: -3.76597	SlogP: 3.15617	Reactive groups: 1

Topological Properties
Globularity: 0.165325	Sterimol/B1: 2.30693	Sterimol/B2: 2.4616	Sterimol/B3: 5.76174
Sterimol/B4: 8.36843	Sterimol/L: 15.3369

Surface and Volume Properties
Accessible surface: 614.354	Positive charged surface: 517.331	Negative charged surface: 97.0231	Volume: 383.5
Hydrophobic surface: 509.275	Hydrophilic surface: 105.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.