MMsINC Database Search


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MMsINC code: MMs02902490

Type: Neutral
Formula: C₁₃H₁₁NO₂

SMILES:

O(c1ncccc1C=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9086 kcal/mol

Physical Properties
Molecular Weight: 213.236 g/mol	logS: -2.70074	SlogP: 2.99482	Reactive groups: 1

Topological Properties
Globularity: 0.0803058	Sterimol/B1: 3.3409	Sterimol/B2: 3.44544	Sterimol/B3: 4.02574
Sterimol/B4: 4.6126	Sterimol/L: 13.3067

Surface and Volume Properties
Accessible surface: 436.688	Positive charged surface: 276.137	Negative charged surface: 160.551	Volume: 209.75
Hydrophobic surface: 365.953	Hydrophilic surface: 70.735

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.