MMsINC Database Search


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MMsINC code: MMs02137700

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(Cc1ccccc1)c1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C14H13NO3/c1-11-13(15(16)17)8-5-9-14(11)18-10-12-6-3-2-4-7-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1173 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -4.15386	SlogP: 3.74862	Reactive groups: 0

Topological Properties
Globularity: 0.0790239	Sterimol/B1: 2.05387	Sterimol/B2: 3.60971	Sterimol/B3: 3.64931
Sterimol/B4: 6.6699	Sterimol/L: 14.8968

Surface and Volume Properties
Accessible surface: 470.163	Positive charged surface: 239.185	Negative charged surface: 230.978	Volume: 233
Hydrophobic surface: 392.783	Hydrophilic surface: 77.38

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.