MMsINC Database Search


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MMsINC code: MMs02177922

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.048 kcal/mol

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

Topological Properties
Globularity: 0.0386742	Sterimol/B1: 2.94479	Sterimol/B2: 3.47178	Sterimol/B3: 3.94453
Sterimol/B4: 5.12981	Sterimol/L: 14.236

Surface and Volume Properties
Accessible surface: 446.214	Positive charged surface: 207.372	Negative charged surface: 238.843	Volume: 236.875
Hydrophobic surface: 333.471	Hydrophilic surface: 112.743

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.