MMsINC Database Search


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MMsINC code: MMs00021063

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8525 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -2.01459	SlogP: 1.1842	Reactive groups: 0

Topological Properties
Globularity: 0.0150377	Sterimol/B1: 2.37538	Sterimol/B2: 2.37618	Sterimol/B3: 3.16063
Sterimol/B4: 4.3165	Sterimol/L: 12.7381

Surface and Volume Properties
Accessible surface: 368.042	Positive charged surface: 231.722	Negative charged surface: 136.32	Volume: 165.375
Hydrophobic surface: 233.704	Hydrophilic surface: 134.338

Pharmacophoric Properties
Hydrogen bond donors: 1	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.