MMsINC Database Search


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MMsINC code: MMs02663250

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

Oc1ccccc1NC(=O)C1CCC1

InChI:

InChI=1/C11H13NO2/c13-10-7-2-1-6-9(10)12-11(14)8-4-3-5-8/h1-2,6-8,13H,3-5H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.962 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.0491	SlogP: 2.1308	Reactive groups: 0

Topological Properties
Globularity: 0.070218	Sterimol/B1: 2.51771	Sterimol/B2: 3.22224	Sterimol/B3: 3.35745
Sterimol/B4: 5.7341	Sterimol/L: 12.3836

Surface and Volume Properties
Accessible surface: 398.254	Positive charged surface: 136.28	Negative charged surface: 97.6169	Volume: 190.5
Hydrophobic surface: 323.933	Hydrophilic surface: 74.321

Pharmacophoric Properties
Hydrogen bond donors: 2	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.