MMsINC Database Search


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MMsINC code: MMs01073155

Type: Neutral
Formula: C₁₂H₁₃NO₂

SMILES:

O(C(=O)CCC)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2042 kcal/mol

Physical Properties
Molecular Weight: 203.241 g/mol	logS: -2.74529	SlogP: 2.8734	Reactive groups: 0

Topological Properties
Globularity: 0.0130308	Sterimol/B1: 2.36547	Sterimol/B2: 2.5151	Sterimol/B3: 3.74023
Sterimol/B4: 4.62035	Sterimol/L: 15.0832

Surface and Volume Properties
Accessible surface: 427.641	Positive charged surface: 267.045	Negative charged surface: 155.438	Volume: 201.625
Hydrophobic surface: 329.488	Hydrophilic surface: 98.153

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.