MMsINC Database Search


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MMsINC code: MMs03099082

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

OC(=O)Cc1ccccc1CN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.747 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.08067	SlogP: 1.03877	Reactive groups: 0

Topological Properties
Globularity: 0.177661	Sterimol/B1: 2.48205	Sterimol/B2: 2.81923	Sterimol/B3: 3.45674
Sterimol/B4: 6.18028	Sterimol/L: 10.5929

Surface and Volume Properties
Accessible surface: 360.305	Positive charged surface: 235.6	Negative charged surface: 124.705	Volume: 162.125
Hydrophobic surface: 204.274	Hydrophilic surface: 156.031

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.