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MMsINC code: MMs02484644

Type: Ionized
Formula: C₂₁H₂₄NO₇+

SMILES:

O(CC(O)C[NH+](CCO)CCO)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C21H23NO7/c23-9-7-22(8-10-24)11-13(25)12-29-17-6-2-4-15-19(17)21(28)18-14(20(15)27)3-1-5-16(18)26/h1-6,13,23-26H,7-12H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2432 kcal/mol

Physical Properties
Molecular Weight: 402.423 g/mol	logS: -2.83931	SlogP: -1.2232	Reactive groups: 0

Topological Properties
Globularity: 0.0430203	Sterimol/B1: 3.21521	Sterimol/B2: 3.28742	Sterimol/B3: 4.22006
Sterimol/B4: 9.14364	Sterimol/L: 16.7948

Surface and Volume Properties
Accessible surface: 642.961	Positive charged surface: 457.596	Negative charged surface: 185.365	Volume: 369.875
Hydrophobic surface: 452.355	Hydrophilic surface: 190.606

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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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Parent related molecule:

MMs02484643
NCID-ZINC05663815