MMsINC Database Search


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MMsINC code: MMs00087815

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O(CC)c1ccc(cc1)-c1[nH+]cccc1[O-]

InChI:

InChI=1/C13H13NO2/c1-2-16-11-7-5-10(6-8-11)13-12(15)4-3-9-14-13/h3-9,15H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6744 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.77362	SlogP: 2.7102	Reactive groups: 0

Topological Properties
Globularity: 0.0277745	Sterimol/B1: 2.65925	Sterimol/B2: 3.19503	Sterimol/B3: 4.03574
Sterimol/B4: 4.23066	Sterimol/L: 15.2143

Surface and Volume Properties
Accessible surface: 440.342	Positive charged surface: 274.611	Negative charged surface: 162.645	Volume: 214.875
Hydrophobic surface: 339.468	Hydrophilic surface: 100.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.