MMsINC Database Search


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MMsINC code: MMs02278048

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

OCC(=O)NCc1ccccc1

InChI:

InChI=1/C9H11NO2/c11-7-9(12)10-6-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2075 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.32847	SlogP: 0.5615	Reactive groups: 0

Topological Properties
Globularity: 0.0922239	Sterimol/B1: 2.20055	Sterimol/B2: 3.61744	Sterimol/B3: 3.61856
Sterimol/B4: 3.90489	Sterimol/L: 13.0595

Surface and Volume Properties
Accessible surface: 381.681	Positive charged surface: 242.659	Negative charged surface: 139.022	Volume: 168.125
Hydrophobic surface: 270.269	Hydrophilic surface: 111.412

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.