MMsINC Database Search


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MMsINC code: MMs00289465

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O=C1c2c(N(CCC)C1=O)c(ccc2)C

InChI:

InChI=1/C12H13NO2/c1-3-7-13-10-8(2)5-4-6-9(10)11(14)12(13)15/h4-6H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9705 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.62418	SlogP: 1.93432	Reactive groups: 0

Topological Properties
Globularity: 0.0730363	Sterimol/B1: 2.42882	Sterimol/B2: 3.34869	Sterimol/B3: 4.19635
Sterimol/B4: 5.54619	Sterimol/L: 11.6328

Surface and Volume Properties
Accessible surface: 402.047	Positive charged surface: 233.38	Negative charged surface: 168.667	Volume: 199.25
Hydrophobic surface: 286.094	Hydrophilic surface: 115.953

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.