MMsINC Database Search


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MMsINC code: MMs00823158

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

O(C)c1cc(O)c(cc1[N+](=O)[O-])C(=O)c1ccccc1

InChI:

InChI=1/C14H11NO5/c1-20-13-8-12(16)10(7-11(13)15(18)19)14(17)9-5-3-2-4-6-9/h2-8,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5262 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -3.93635	SlogP: 2.54	Reactive groups: 0

Topological Properties
Globularity: 0.126649	Sterimol/B1: 2.18345	Sterimol/B2: 3.79239	Sterimol/B3: 4.31229
Sterimol/B4: 6.82182	Sterimol/L: 14.3022

Surface and Volume Properties
Accessible surface: 476.48	Positive charged surface: 260.169	Negative charged surface: 216.312	Volume: 238.875
Hydrophobic surface: 324.431	Hydrophilic surface: 152.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.