MMsINC Database Search


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

MMsINC code: MMs00835992

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O1c2c(ccc(N3CCOCC3)c2)C(=CC1=O)C

InChI:

InChI=1/C14H15NO3/c1-10-8-14(16)18-13-9-11(2-3-12(10)13)15-4-6-17-7-5-15/h2-3,8-9H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.971 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -3.32029	SlogP: 1.8455	Reactive groups: 0

Topological Properties
Globularity: 0.034384	Sterimol/B1: 2.19913	Sterimol/B2: 2.8134	Sterimol/B3: 3.19723
Sterimol/B4: 6.46248	Sterimol/L: 13.2951

Surface and Volume Properties
Accessible surface: 449.844	Positive charged surface: 304.813	Negative charged surface: 145.032	Volume: 231.125
Hydrophobic surface: 356.852	Hydrophilic surface: 92.992

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.