MMsINC Database Search


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MMsINC code: MMs02891422

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O=C(NC(C)C)c1ccc(cc1)C=O

InChI:

InChI=1/C11H13NO2/c1-8(2)12-11(14)10-5-3-9(7-13)4-6-10/h3-8H,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9416 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.19154	SlogP: 1.6373	Reactive groups: 1

Topological Properties
Globularity: 0.0485726	Sterimol/B1: 2.44636	Sterimol/B2: 2.62707	Sterimol/B3: 4.00521
Sterimol/B4: 5.01237	Sterimol/L: 13.4762

Surface and Volume Properties
Accessible surface: 416.578	Positive charged surface: 255.361	Negative charged surface: 161.218	Volume: 194.5
Hydrophobic surface: 274.278	Hydrophilic surface: 142.3

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.