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NCID-ZINC01650515

MMsINC code: MMs02290183

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

Oc1ccccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NC(C(O)=O)C

InChI:

InChI=1/C19H18N2O5/c1-12(19(25)26)20-18(24)15(11-14-9-5-6-10-16(14)22)21-17(23)13-7-3-2-4-8-13/h2-12,22H,1H3,(H,20,24)(H,21,23)(H,25,26)/b15-11-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.00395	SlogP: 1.7524	Reactive groups: 0

Topological Properties
Globularity: 0.0720222	Sterimol/B1: 2.05385	Sterimol/B2: 3.87659	Sterimol/B3: 4.61862
Sterimol/B4: 8.89426	Sterimol/L: 15.9588

Surface and Volume Properties
Accessible surface: 606.481	Positive charged surface: 334.184	Negative charged surface: 272.297	Volume: 328.625
Hydrophobic surface: 393.122	Hydrophilic surface: 213.359

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02290184
NCID-ZINC01650515