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IBS-ZINC02125918

MMsINC code: MMs01791440

Type: Ionized
Formula: C₂₂H₂₂NO₆-

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(OCC(=O)NC(CCCC)C(=O)[O-])c2C

InChI:

InChI=1/C22H23NO6/c1-3-4-9-17(21(25)26)23-19(24)12-28-18-11-10-15-14-7-5-6-8-16(14)22(27)29-20(15)13(18)2/h5-8,10-11,17H,3-4,9,12H2,1-2H3,(H,23,24)(H,25,26)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.829 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.419 g/mol	logS: -6.89069	SlogP: 1.99832	Reactive groups: 0

Topological Properties
Globularity: 0.0489073	Sterimol/B1: 1.98093	Sterimol/B2: 2.37382	Sterimol/B3: 5.2709
Sterimol/B4: 8.52235	Sterimol/L: 19.4524

Surface and Volume Properties
Accessible surface: 689.539	Positive charged surface: 404.699	Negative charged surface: 274.271	Volume: 372.125
Hydrophobic surface: 492.476	Hydrophilic surface: 197.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs01791439
IBS-ZINC02125918