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ACROSORGANICS-ZINC00621911

MMsINC code: MMs00008066

Type: Ionized
Formula: C₂₃H₁₉N₂O₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ncccc1)C(=O)[O-]

InChI:

InChI=1/C23H20N2O4/c26-22(27)21(13-15-7-5-6-12-24-15)25-23(28)29-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-12,20-21H,13-14H2,(H,25,28)(H,26,27)/p-1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1532 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.415 g/mol	logS: -5.07308	SlogP: 2.28127	Reactive groups: 0

Topological Properties
Globularity: 0.143518	Sterimol/B1: 3.94976	Sterimol/B2: 3.98809	Sterimol/B3: 5.1127
Sterimol/B4: 6.39418	Sterimol/L: 16.2377

Surface and Volume Properties
Accessible surface: 610.636	Positive charged surface: 335.537	Negative charged surface: 265.111	Volume: 369.125
Hydrophobic surface: 479.289	Hydrophilic surface: 131.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00008065
ACROSORGANICS-ZINC00621911