MMsINC Database Search


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MMsINC code: MMs03281641

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O=C(NC(CC=O)c1ccccc1)C

InChI:

InChI=1/C11H13NO2/c1-9(14)12-11(7-8-13)10-5-3-2-4-6-10/h2-6,8,11H,7H2,1H3,(H,12,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3724 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.45284	SlogP: 1.5483	Reactive groups: 1

Topological Properties
Globularity: 0.139728	Sterimol/B1: 2.3941	Sterimol/B2: 2.76868	Sterimol/B3: 3.7616
Sterimol/B4: 6.81807	Sterimol/L: 11.7818

Surface and Volume Properties
Accessible surface: 402.653	Positive charged surface: 230.424	Negative charged surface: 172.229	Volume: 191.125
Hydrophobic surface: 310.822	Hydrophilic surface: 91.831

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

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.