MMsINC Database Search


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MMsINC code: MMs03251396

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O(Cc1ccccc1)c1cc[n+]([O-])cc1C

InChI:

InChI=1/C13H13NO2/c1-11-9-14(15)8-7-13(11)16-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3119 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.43878	SlogP: 2.47382	Reactive groups: 0

Topological Properties
Globularity: 0.089815	Sterimol/B1: 2.10356	Sterimol/B2: 3.61495	Sterimol/B3: 3.62103
Sterimol/B4: 6.49593	Sterimol/L: 14.6626

Surface and Volume Properties
Accessible surface: 445.204	Positive charged surface: 233.956	Negative charged surface: 211.248	Volume: 214.875
Hydrophobic surface: 397.055	Hydrophilic surface: 48.149

Pharmacophoric Properties
Hydrogen bond donors: 0	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.