MMsINC Database Search


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MMsINC code: MMs02805222

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

Oc1ccccc1CCC(=O)N

InChI:

InChI=1/C9H11NO2/c10-9(12)6-5-7-3-1-2-4-8(7)11/h1-4,11H,5-6H2,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0996 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.21844	SlogP: 0.81007	Reactive groups: 0

Topological Properties
Globularity: 0.0901749	Sterimol/B1: 2.51036	Sterimol/B2: 2.68973	Sterimol/B3: 3.40196
Sterimol/B4: 5.2432	Sterimol/L: 12.1733

Surface and Volume Properties
Accessible surface: 364.931	Positive charged surface: 226.723	Negative charged surface: 138.208	Volume: 163
Hydrophobic surface: 216.669	Hydrophilic surface: 148.262

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.