MMsINC Database Search


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MMsINC code: MMs02663345

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

O(C)c1ccccc1C(=O)NCCC(C)C

InChI:

InChI=1/C13H19NO2/c1-10(2)8-9-14-13(15)11-6-4-5-7-12(11)16-3/h4-7,10H,8-9H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.242 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.14081	SlogP: 2.4711	Reactive groups: 0

Topological Properties
Globularity: 0.0296047	Sterimol/B1: 2.38833	Sterimol/B2: 3.64538	Sterimol/B3: 3.65306
Sterimol/B4: 6.2123	Sterimol/L: 14.6192

Surface and Volume Properties
Accessible surface: 478.047	Positive charged surface: 344.132	Negative charged surface: 133.915	Volume: 233.75
Hydrophobic surface: 394.434	Hydrophilic surface: 83.613

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.