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VITASM-ZINC04149230

MMsINC code: MMs03952225

Type: Ionized
Formula: C₁₉H₁₄NO₅-

SMILES:

O1c2c(cccc2)C(=O)C(\C=N\C(Cc2ccccc2)C(=O)[O-])C1=O

InChI:

InChI=1/C19H15NO5/c21-17-13-8-4-5-9-16(13)25-19(24)14(17)11-20-15(18(22)23)10-12-6-2-1-3-7-12/h1-9,11,14-15H,10H2,(H,22,23)/p-1/b20-11+/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1287 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 336.323 g/mol	logS: -4.56599	SlogP: 0.83647	Reactive groups: 0

Topological Properties
Globularity: 0.164301	Sterimol/B1: 2.19943	Sterimol/B2: 3.44327	Sterimol/B3: 4.47198
Sterimol/B4: 9.22451	Sterimol/L: 14.0472

Surface and Volume Properties
Accessible surface: 527.805	Positive charged surface: 261.534	Negative charged surface: 266.271	Volume: 309.125
Hydrophobic surface: 348.593	Hydrophilic surface: 179.212

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

MMs03952223
VITASM-ZINC04149230