MMsINC Database Search


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MMsINC code: MMs00802943

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O(C(C)C)c1cc(ccc1)C(=O)NCC=C

InChI:

InChI=1/C13H17NO2/c1-4-8-14-13(15)11-6-5-7-12(9-11)16-10(2)3/h4-7,9-10H,1,8H2,2-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3217 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.73204	SlogP: 2.3896	Reactive groups: 0

Topological Properties
Globularity: 0.0352932	Sterimol/B1: 2.41766	Sterimol/B2: 2.70799	Sterimol/B3: 3.99846
Sterimol/B4: 5.54481	Sterimol/L: 16.3915

Surface and Volume Properties
Accessible surface: 485.727	Positive charged surface: 301.067	Negative charged surface: 184.66	Volume: 230.125
Hydrophobic surface: 333.533	Hydrophilic surface: 152.194

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.