MMsINC Database Search


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MMsINC code: MMs03422840

Type: Neutral
Formula: C₉H₁₃NO₂

SMILES:

O(CC)c1ccc(cc1)CON

InChI:

InChI=1/C9H13NO2/c1-2-11-9-5-3-8(4-6-9)7-12-10/h3-6H,2,7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3158 kcal/mol

Physical Properties
Molecular Weight: 167.208 g/mol	logS: -1.96459	SlogP: 1.742	Reactive groups: 0

Topological Properties
Globularity: 0.0373576	Sterimol/B1: 2.67356	Sterimol/B2: 2.89444	Sterimol/B3: 3.45614
Sterimol/B4: 4.08799	Sterimol/L: 14.0161

Surface and Volume Properties
Accessible surface: 399.013	Positive charged surface: 270.643	Negative charged surface: 128.37	Volume: 173
Hydrophobic surface: 283.413	Hydrophilic surface: 115.6

Pharmacophoric Properties
Hydrogen bond donors: 1	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.