MMsINC Database Search


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MMsINC code: MMs02355402

Type: Ionized
Formula: C₂₄H₂₃NO₆

SMILES:

O(C)c1cc2c(cc1OC)cc1[n+](ccc3cc(OC)c(OC)cc13)c2CCC(=O)[O-]

InChI:

InChI=1/C24H23NO6/c1-28-20-10-14-7-8-25-18(5-6-24(26)27)17-13-23(31-4)21(29-2)11-15(17)9-19(25)16(14)12-22(20)30-3/h7-13H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.597 kcal/mol

Physical Properties
Molecular Weight: 421.449 g/mol	logS: -5.7135	SlogP: 2.44857	Reactive groups: 0

Topological Properties
Globularity: 0.0169639	Sterimol/B1: 2.79651	Sterimol/B2: 2.97946	Sterimol/B3: 6.39471
Sterimol/B4: 7.84927	Sterimol/L: 18.6298

Surface and Volume Properties
Accessible surface: 690.541	Positive charged surface: 497.733	Negative charged surface: 171.447	Volume: 398.25
Hydrophobic surface: 551.531	Hydrophilic surface: 139.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs02355401
NCID-ZINC01732790