MMsINC Database Search


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MMsINC code: MMs02130146

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O1c2c(ccc(N)c2)C(=CC1=O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6284 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -3.85272	SlogP: 2.3713	Reactive groups: 0

Topological Properties
Globularity: 0.0479193	Sterimol/B1: 2.45616	Sterimol/B2: 2.72993	Sterimol/B3: 3.13386
Sterimol/B4: 7.38651	Sterimol/L: 12.4329

Surface and Volume Properties
Accessible surface: 408.37	Positive charged surface: 256.448	Negative charged surface: 151.923	Volume: 199
Hydrophobic surface: 256.623	Hydrophilic surface: 151.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.