MMsINC Database Search


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MMsINC code: MMs02668815

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

O(C(=O)c1cc(ccc1)C)c1ncccc1

InChI:

InChI=1/C13H11NO2/c1-10-5-4-6-11(9-10)13(15)16-12-7-2-3-8-14-12/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0682 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -3.02598	SlogP: 2.60922	Reactive groups: 0

Topological Properties
Globularity: 0.00435226	Sterimol/B1: 2.10463	Sterimol/B2: 2.51232	Sterimol/B3: 2.71328
Sterimol/B4: 5.86538	Sterimol/L: 14.5063

Surface and Volume Properties
Accessible surface: 440.455	Positive charged surface: 265.136	Negative charged surface: 175.32	Volume: 209.375
Hydrophobic surface: 392.366	Hydrophilic surface: 48.089

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.