MMsINC Database Search


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MMsINC code: MMs02546374

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

Oc1c(cc(cc1N)C)C(=O)C

InChI:

InChI=1/C9H11NO2/c1-5-3-7(6(2)11)9(12)8(10)4-5/h3-4,12H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1901 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.53	SlogP: 1.48542	Reactive groups: 0

Topological Properties
Globularity: 0.0344851	Sterimol/B1: 2.04175	Sterimol/B2: 2.27861	Sterimol/B3: 2.49937
Sterimol/B4: 7.24907	Sterimol/L: 10.1834

Surface and Volume Properties
Accessible surface: 357.769	Positive charged surface: 227.278	Negative charged surface: 130.491	Volume: 162.75
Hydrophobic surface: 228.283	Hydrophilic surface: 129.486

Pharmacophoric Properties
Hydrogen bond donors: 2	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.