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MMsINC code: MMs02458575

Type: Ionized
Formula: C₂₁H₂₃N₂O₅+

SMILES:

O1CC[NH+](CC1)CCCNc1cc(O)c2c(c1O)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C21H22N2O5/c24-16-12-15(22-6-3-7-23-8-10-28-11-9-23)21(27)18-17(16)19(25)13-4-1-2-5-14(13)20(18)26/h1-2,4-5,12,22,24,27H,3,6-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6892 kcal/mol

Physical Properties
Molecular Weight: 383.424 g/mol	logS: -3.32431	SlogP: 0.5903	Reactive groups: 0

Topological Properties
Globularity: 0.0162947	Sterimol/B1: 3.09504	Sterimol/B2: 3.38473	Sterimol/B3: 4.20737
Sterimol/B4: 5.44382	Sterimol/L: 21.0489

Surface and Volume Properties
Accessible surface: 631.838	Positive charged surface: 454.114	Negative charged surface: 177.724	Volume: 355.5
Hydrophobic surface: 457.603	Hydrophilic surface: 174.235

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs02458574
NCID-ZINC05393061