MMsINC Database Search


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MMsINC code: MMs02275069

Type: Neutral
Formula: C₂₃H₂₄NO₅+

SMILES:

O(C)c1cc2c3c([n+](cc2cc1OC)COC)c1cc(OC)c(OC)cc1cc3

InChI:

InChI=1/C23H24NO5/c1-25-13-24-12-15-9-20(27-3)21(28-4)10-17(15)16-7-6-14-8-19(26-2)22(29-5)11-18(14)23(16)24/h6-12H,13H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.625 kcal/mol

Physical Properties
Molecular Weight: 394.447 g/mol	logS: -5.64846	SlogP: 4.3384	Reactive groups: 0

Topological Properties
Globularity: 0.0484012	Sterimol/B1: 2.34877	Sterimol/B2: 2.38048	Sterimol/B3: 5.20345
Sterimol/B4: 10.4395	Sterimol/L: 17.4557

Surface and Volume Properties
Accessible surface: 662.203	Positive charged surface: 533.615	Negative charged surface: 103.704	Volume: 376
Hydrophobic surface: 602.211	Hydrophilic surface: 59.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.