MMsINC Database Search


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MMsINC code: MMs02177921

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

OC(C(O)c1ccccc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H13NO4/c16-13(10-6-2-1-3-7-10)14(17)11-8-4-5-9-12(11)15(18)19/h1-9,13-14,16-17H/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.017 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -3.51149	SlogP: 2.5528	Reactive groups: 0

Topological Properties
Globularity: 0.0385673	Sterimol/B1: 2.98422	Sterimol/B2: 3.44096	Sterimol/B3: 3.97047
Sterimol/B4: 5.11609	Sterimol/L: 14.2349

Surface and Volume Properties
Accessible surface: 442.535	Positive charged surface: 209.884	Negative charged surface: 232.652	Volume: 236.5
Hydrophobic surface: 328.774	Hydrophilic surface: 113.761

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.