MMsINC Database Search


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MMsINC code: MMs00060068

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)N(CC=C)CC=C

InChI:

InChI=1/C14H17NO2/c1-4-9-15(10-5-2)14(16)12-7-6-8-13(11-12)17-3/h4-8,11H,1-2,9-10H2,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4155 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -2.46786	SlogP: 2.5094	Reactive groups: 0

Topological Properties
Globularity: 0.0681148	Sterimol/B1: 2.87339	Sterimol/B2: 3.77474	Sterimol/B3: 4.46638
Sterimol/B4: 5.85713	Sterimol/L: 13.687

Surface and Volume Properties
Accessible surface: 478.616	Positive charged surface: 303.607	Negative charged surface: 175.009	Volume: 243
Hydrophobic surface: 335.743	Hydrophilic surface: 142.873

Pharmacophoric Properties
Hydrogen bond donors: 0	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.