MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02672432

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O=C1CCCc2c1n(c1c2cccc1)C(=O)C

InChI:

InChI=1/C14H13NO2/c1-9(16)15-12-7-3-2-5-10(12)11-6-4-8-13(17)14(11)15/h2-3,5,7H,4,6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1654 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.68885	SlogP: 2.82037	Reactive groups: 0

Topological Properties
Globularity: 0.0397474	Sterimol/B1: 2.55738	Sterimol/B2: 2.80016	Sterimol/B3: 2.98217
Sterimol/B4: 7.74486	Sterimol/L: 11.4407

Surface and Volume Properties
Accessible surface: 409.492	Positive charged surface: 247.411	Negative charged surface: 157	Volume: 216
Hydrophobic surface: 340.719	Hydrophilic surface: 68.773

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.