MMsINC Database Search


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MMsINC code: MMs02313307

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O1CC(=O)NC(C)C1c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4482 kcal/mol

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

Topological Properties
Globularity: 0.153701	Sterimol/B1: 2.09163	Sterimol/B2: 2.6753	Sterimol/B3: 3.72642
Sterimol/B4: 6.1675	Sterimol/L: 12.4348

Surface and Volume Properties
Accessible surface: 391.825	Positive charged surface: 248.899	Negative charged surface: 142.926	Volume: 188.625
Hydrophobic surface: 296.512	Hydrophilic surface: 95.313

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.