MMsINC Database Search


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MMsINC code: MMs00044723

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

Oc1cc(N)ccc1C(=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9314 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.25785	SlogP: 1.5671	Reactive groups: 0

Topological Properties
Globularity: 0.0209401	Sterimol/B1: 2.41113	Sterimol/B2: 2.44242	Sterimol/B3: 3.70009
Sterimol/B4: 4.47765	Sterimol/L: 12.0694

Surface and Volume Properties
Accessible surface: 360.225	Positive charged surface: 242.899	Negative charged surface: 117.325	Volume: 162.25
Hydrophobic surface: 208.277	Hydrophilic surface: 151.948

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.