MMsINC Database Search


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MMsINC code: MMs01073187

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

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

InChI:

InChI=1/C9H11NO2/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2447 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -2.18774	SlogP: 0.85912	Reactive groups: 0

Topological Properties
Globularity: 0.0139536	Sterimol/B1: 2.37619	Sterimol/B2: 2.51225	Sterimol/B3: 3.13638
Sterimol/B4: 4.58169	Sterimol/L: 13.1246

Surface and Volume Properties
Accessible surface: 380.646	Positive charged surface: 234.181	Negative charged surface: 146.464	Volume: 163.375
Hydrophobic surface: 256.419	Hydrophilic surface: 124.227

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.