MMsINC Database Search


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MMsINC code: MMs01535271

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O=C1N(CCC1)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C12H13NO2/c1-9(14)10-4-2-5-11(8-10)13-7-3-6-12(13)15/h2,4-5,8H,3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7299 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.02578	SlogP: 2.016	Reactive groups: 0

Topological Properties
Globularity: 0.0266509	Sterimol/B1: 2.72897	Sterimol/B2: 2.85227	Sterimol/B3: 3.35644
Sterimol/B4: 5.41794	Sterimol/L: 13.0635

Surface and Volume Properties
Accessible surface: 408.492	Positive charged surface: 252.83	Negative charged surface: 155.662	Volume: 200.375
Hydrophobic surface: 333.258	Hydrophilic surface: 75.234

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.