MMsINC Database Search


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MMsINC code: MMs00807554

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

O(CC=C)c1ccc(cc1)C(=O)NC1CCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5865 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -3.03354	SlogP: 2.9238	Reactive groups: 0

Topological Properties
Globularity: 0.0397379	Sterimol/B1: 2.62102	Sterimol/B2: 3.28786	Sterimol/B3: 3.71912
Sterimol/B4: 6.15435	Sterimol/L: 17.198

Surface and Volume Properties
Accessible surface: 517.191	Positive charged surface: 332.047	Negative charged surface: 185.144	Volume: 256.875
Hydrophobic surface: 414.295	Hydrophilic surface: 102.896

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.