MMsINC Database Search


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MMsINC code: MMs00043362

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)CO

InChI:

InChI=1/C14H13NO4/c16-9-11-3-7-14(8-4-11)19-10-12-1-5-13(6-2-12)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)=74.5226 kcal/mol

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

Topological Properties
Globularity: 0.0570563	Sterimol/B1: 2.45628	Sterimol/B2: 3.05412	Sterimol/B3: 4.04852
Sterimol/B4: 4.52996	Sterimol/L: 17.1872

Surface and Volume Properties
Accessible surface: 495.942	Positive charged surface: 259.479	Negative charged surface: 236.463	Volume: 238.375
Hydrophobic surface: 340.409	Hydrophilic surface: 155.533

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.