MMsINC Database Search


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MMsINC code: MMs02259094

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O1C(=NC(CCC)C1=O)c1ccccc1

InChI:

InChI=1/C12H13NO2/c1-2-6-10-12(14)15-11(13-10)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0266 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -3.76194	SlogP: 2.1587	Reactive groups: 0

Topological Properties
Globularity: 0.047075	Sterimol/B1: 2.46875	Sterimol/B2: 2.97816	Sterimol/B3: 3.87183
Sterimol/B4: 6.36138	Sterimol/L: 13.5905

Surface and Volume Properties
Accessible surface: 429.558	Positive charged surface: 258.883	Negative charged surface: 170.674	Volume: 203.75
Hydrophobic surface: 331.358	Hydrophilic surface: 98.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.