MMsINC Database Search


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MMsINC code: MMs03231743

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O=C(CCC(=O)n1c2c(cccc2)cc1)C

InChI:

InChI=1/C13H13NO2/c1-10(15)6-7-13(16)14-9-8-11-4-2-3-5-12(11)14/h2-5,8-9H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4938 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.05865	SlogP: 2.6507	Reactive groups: 1

Topological Properties
Globularity: 0.0129768	Sterimol/B1: 2.3764	Sterimol/B2: 2.51227	Sterimol/B3: 3.8329
Sterimol/B4: 5.05536	Sterimol/L: 15.0001

Surface and Volume Properties
Accessible surface: 440.585	Positive charged surface: 246.658	Negative charged surface: 188.363	Volume: 215
Hydrophobic surface: 359.72	Hydrophilic surface: 80.865

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.