MMsINC Database Search


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MMsINC code: MMs00629488

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)c1ccccc1CO

InChI:

InChI=1/C14H13NO4/c16-9-12-3-1-2-4-14(12)19-10-11-5-7-13(8-6-11)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)=74.4173 kcal/mol

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

Topological Properties
Globularity: 0.0739985	Sterimol/B1: 3.54942	Sterimol/B2: 3.61645	Sterimol/B3: 3.61908
Sterimol/B4: 6.13153	Sterimol/L: 15.314

Surface and Volume Properties
Accessible surface: 494.608	Positive charged surface: 261.745	Negative charged surface: 232.862	Volume: 240.5
Hydrophobic surface: 352.278	Hydrophilic surface: 142.33

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.