MMsINC Database Search


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MMsINC code: MMs03250362

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O1CC(NC(=O)C1C)c1ccccc1

InChI:

InChI=1/C11H13NO2/c1-8-11(13)12-10(7-14-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,12,13)/t8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8793 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.1497	SlogP: 1.3581	Reactive groups: 0

Topological Properties
Globularity: 0.136053	Sterimol/B1: 2.34959	Sterimol/B2: 3.31017	Sterimol/B3: 4.56017
Sterimol/B4: 4.73656	Sterimol/L: 11.5718

Surface and Volume Properties
Accessible surface: 385.808	Positive charged surface: 236.027	Negative charged surface: 149.782	Volume: 188.5
Hydrophobic surface: 287.093	Hydrophilic surface: 98.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.