MMsINC Database Search


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MMsINC code: MMs00582332

Type: Ionized
Formula: C₁₅H₁₂NO₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1194 kcal/mol

Physical Properties
Molecular Weight: 286.263 g/mol	logS: -4.28471	SlogP: 1.73257	Reactive groups: 0

Topological Properties
Globularity: 0.069107	Sterimol/B1: 3.4628	Sterimol/B2: 3.66107	Sterimol/B3: 4.39664
Sterimol/B4: 4.42263	Sterimol/L: 15.6374

Surface and Volume Properties
Accessible surface: 513.385	Positive charged surface: 232.661	Negative charged surface: 280.724	Volume: 257.25
Hydrophobic surface: 352.888	Hydrophilic surface: 160.497

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00582331
CHEMBLOCK-ZINC06668133