MMsINC Database Search


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MMsINC code: MMs00626725

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

O(Cc1cc([N+](=O)[O-])ccc1)c1ccccc1CO

InChI:

InChI=1/C14H13NO4/c16-9-12-5-1-2-7-14(12)19-10-11-4-3-6-13(8-11)15(17)18/h1-8,16H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5235 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -3.76441	SlogP: 3.1989	Reactive groups: 0

Topological Properties
Globularity: 0.119024	Sterimol/B1: 3.53077	Sterimol/B2: 4.44092	Sterimol/B3: 4.52432
Sterimol/B4: 6.14339	Sterimol/L: 14.6674

Surface and Volume Properties
Accessible surface: 495.277	Positive charged surface: 261.344	Negative charged surface: 233.933	Volume: 238.875
Hydrophobic surface: 351.441	Hydrophilic surface: 143.836

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.