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NCID-ZINC01753181

MMsINC code: MMs02363091

Type: Ionized
Formula: C₂₁H₁₇NO₄-2

SMILES:

O=C([O-])C(Nc1cc2c(cc1)cccc2)C(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H19NO4/c23-19(24)13-18(15-7-2-1-3-8-15)20(21(25)26)22-17-11-10-14-6-4-5-9-16(14)12-17/h1-12,18,20,22H,13H2,(H,23,24)(H,25,26)/p-2/t18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.578 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -5.15765	SlogP: 1.294	Reactive groups: 0

Topological Properties
Globularity: 0.14178	Sterimol/B1: 2.4554	Sterimol/B2: 3.47446	Sterimol/B3: 4.28566
Sterimol/B4: 8.84683	Sterimol/L: 15.4172

Surface and Volume Properties
Accessible surface: 564.995	Positive charged surface: 282.476	Negative charged surface: 275.029	Volume: 331.125
Hydrophobic surface: 398.873	Hydrophilic surface: 166.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs02363090
NCID-ZINC01753181