MMsINC Database Search


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MMsINC code: MMs02240995

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

OC1CC(=O)NC1Cc1ccccc1

InChI:

InChI=1/C11H13NO2/c13-10-7-11(14)12-9(10)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,12,14)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2594 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.4207	SlogP: 0.47847	Reactive groups: 0

Topological Properties
Globularity: 0.086925	Sterimol/B1: 2.81914	Sterimol/B2: 3.08266	Sterimol/B3: 4.03155
Sterimol/B4: 4.30981	Sterimol/L: 12.0513

Surface and Volume Properties
Accessible surface: 391.354	Positive charged surface: 242.717	Negative charged surface: 148.637	Volume: 186.25
Hydrophobic surface: 276.906	Hydrophilic surface: 114.448

Pharmacophoric Properties
Hydrogen bond donors: 2	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.