MMsINC Database Search


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MMsINC code: MMs01852576

Type: Ionized
Formula: C₂₄H₂₆NO₆+

SMILES:

O1c2c(ccc(O)c2C[NH+]2CCCC2)C(=O)C(Oc2ccc(cc2)C(OCC)=O)=C1C

InChI:

InChI=1/C24H25NO6/c1-3-29-24(28)16-6-8-17(9-7-16)31-22-15(2)30-23-18(21(22)27)10-11-20(26)19(23)14-25-12-4-5-13-25/h6-11,26H,3-5,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4956 kcal/mol

Physical Properties
Molecular Weight: 424.473 g/mol	logS: -5.35312	SlogP: 2.8996	Reactive groups: 1

Topological Properties
Globularity: 0.102771	Sterimol/B1: 2.05582	Sterimol/B2: 4.78777	Sterimol/B3: 5.70288
Sterimol/B4: 8.73056	Sterimol/L: 19.2501

Surface and Volume Properties
Accessible surface: 723.766	Positive charged surface: 511.152	Negative charged surface: 212.615	Volume: 408.375
Hydrophobic surface: 586.454	Hydrophilic surface: 137.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01852575
IBS-ZINC02402997