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NANOSIN-ZINC02029671

MMsINC code: MMs02201940

Type: Ionized
Formula: C₂₁H₁₉N₂O₄-

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2CCNC(=O)\C=C\C(=O)[O-])cc1

InChI:

InChI=1/C21H20N2O4/c24-20(8-9-21(25)26)22-11-10-16-13-23-19-7-6-17(12-18(16)19)27-14-15-4-2-1-3-5-15/h1-9,12-13,23H,10-11,14H2,(H,22,24)(H,25,26)/p-1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8139 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.393 g/mol	logS: -4.46277	SlogP: 1.97807	Reactive groups: 0

Topological Properties
Globularity: 0.0271482	Sterimol/B1: 2.93222	Sterimol/B2: 3.00749	Sterimol/B3: 3.9004
Sterimol/B4: 10.3355	Sterimol/L: 18.124

Surface and Volume Properties
Accessible surface: 667.147	Positive charged surface: 368.525	Negative charged surface: 293.901	Volume: 352.625
Hydrophobic surface: 454.319	Hydrophilic surface: 212.828

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

MMs02201939
NANOSIN-ZINC02029671