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MMsINC code: MMs00582331

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

O(Cc1ccccc1)c1cc([N+](=O)[O-])c(cc1)CC(O)=O

InChI:

InChI=1/C15H13NO5/c17-15(18)8-12-6-7-13(9-14(12)16(19)20)21-10-11-4-2-1-3-5-11/h1-7,9H,8,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6406 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -4.02426	SlogP: 3.06727	Reactive groups: 0

Topological Properties
Globularity: 0.0676447	Sterimol/B1: 3.45901	Sterimol/B2: 3.823	Sterimol/B3: 3.91422
Sterimol/B4: 4.90365	Sterimol/L: 16.7084

Surface and Volume Properties
Accessible surface: 510.69	Positive charged surface: 261.736	Negative charged surface: 248.954	Volume: 255.625
Hydrophobic surface: 347.884	Hydrophilic surface: 162.806

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00582332
CHEMBLOCK-ZINC06668133