MMsINC Database Search


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MMsINC code: MMs00807445

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

O(CC=C)c1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C15H19NO2/c1-2-12-18-14-8-6-13(7-9-14)15(17)16-10-4-3-5-11-16/h2,6-9H,1,3-5,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4418 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -2.72578	SlogP: 2.8775	Reactive groups: 0

Topological Properties
Globularity: 0.0513305	Sterimol/B1: 2.62365	Sterimol/B2: 3.01515	Sterimol/B3: 3.5437
Sterimol/B4: 5.90471	Sterimol/L: 16.3302

Surface and Volume Properties
Accessible surface: 499.533	Positive charged surface: 335.192	Negative charged surface: 164.341	Volume: 252.375
Hydrophobic surface: 399.919	Hydrophilic surface: 99.614

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.