MMsINC Database Search


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MMsINC code: MMs02666968

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

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

InChI:

InChI=1/C11H13NO2/c1-8(9(2)13)12-11(14)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,12,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9285 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -2.19693	SlogP: 1.3939	Reactive groups: 0

Topological Properties
Globularity: 0.0657474	Sterimol/B1: 2.31037	Sterimol/B2: 2.64279	Sterimol/B3: 4.6773
Sterimol/B4: 4.9568	Sterimol/L: 13.3681

Surface and Volume Properties
Accessible surface: 409.014	Positive charged surface: 229.548	Negative charged surface: 179.467	Volume: 194.875
Hydrophobic surface: 317.126	Hydrophilic surface: 91.888

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.