MMsINC Database Search


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MMsINC code: MMs02237720

Type: Neutral
Formula: C₂₃H₂₄NO₅+

SMILES:

O(C)c1cc2c(cc1OC)c1[n+](cc3cc(OC)c(OC)cc3c1cc2OC)C

InChI:

InChI=1/C23H24NO5/c1-24-12-13-7-19(26-3)20(27-4)8-14(13)16-10-18(25-2)15-9-21(28-5)22(29-6)11-17(15)23(16)24/h7-12H,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.156 kcal/mol

Physical Properties
Molecular Weight: 394.447 g/mol	logS: -5.8507	SlogP: 4.3729	Reactive groups: 0

Topological Properties
Globularity: 0.0367052	Sterimol/B1: 2.17604	Sterimol/B2: 2.64463	Sterimol/B3: 4.60766
Sterimol/B4: 9.67362	Sterimol/L: 17.7089

Surface and Volume Properties
Accessible surface: 653.16	Positive charged surface: 550.981	Negative charged surface: 80.1841	Volume: 375.875
Hydrophobic surface: 577.359	Hydrophilic surface: 75.801

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.