MMsINC Database Search


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MMsINC code: MMs02889661

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(CCNC(=O)Cc1ccccc1)C

InChI:

InChI=1/C11H15NO2/c1-14-8-7-12-11(13)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6317 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.73512	SlogP: 0.99167	Reactive groups: 0

Topological Properties
Globularity: 0.0575963	Sterimol/B1: 2.87082	Sterimol/B2: 2.99019	Sterimol/B3: 3.62966
Sterimol/B4: 4.20065	Sterimol/L: 15.031

Surface and Volume Properties
Accessible surface: 441.793	Positive charged surface: 329.283	Negative charged surface: 112.51	Volume: 201.625
Hydrophobic surface: 392.411	Hydrophilic surface: 49.382

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.