MMsINC Database Search


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MMsINC code: MMs00049324

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(C(=O)Cc1ccc(N)cc1)C

InChI:

InChI=1/C9H11NO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1052 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.54896	SlogP: 0.98427	Reactive groups: 1

Topological Properties
Globularity: 0.0948346	Sterimol/B1: 2.0874	Sterimol/B2: 3.62178	Sterimol/B3: 3.6249
Sterimol/B4: 4.16804	Sterimol/L: 12.9436

Surface and Volume Properties
Accessible surface: 374.81	Positive charged surface: 270.807	Negative charged surface: 104.003	Volume: 166
Hydrophobic surface: 273.871	Hydrophilic surface: 100.939

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.