MMsINC Database Search


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MMsINC code: MMs02886928

Type: Neutral
Formula: C₉H₁₃NO₂

SMILES:

OC(CCCO)c1cccnc1

InChI:

InChI=1/C9H13NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9,11-12H,2,4,6H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7625 kcal/mol

Physical Properties
Molecular Weight: 167.208 g/mol	logS: -0.09876	SlogP: 0.983	Reactive groups: 0

Topological Properties
Globularity: 0.0953523	Sterimol/B1: 2.37035	Sterimol/B2: 2.75893	Sterimol/B3: 3.40771
Sterimol/B4: 4.65448	Sterimol/L: 13.142

Surface and Volume Properties
Accessible surface: 378.313	Positive charged surface: 278.113	Negative charged surface: 100.2	Volume: 171.375
Hydrophobic surface: 272.42	Hydrophilic surface: 105.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.