MMsINC Database Search


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

MMsINC code: MMs00488969

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O(C(=O)C(CC(=O)C)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C14H15NO3/c1-9(16)7-11(14(17)18-2)12-8-15-13-6-4-3-5-10(12)13/h3-6,8,11,15H,7H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3826 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.21317	SlogP: 2.4036	Reactive groups: 1

Topological Properties
Globularity: 0.176369	Sterimol/B1: 2.45612	Sterimol/B2: 3.90758	Sterimol/B3: 4.39253
Sterimol/B4: 7.28011	Sterimol/L: 13.4599

Surface and Volume Properties
Accessible surface: 477.769	Positive charged surface: 314.221	Negative charged surface: 159.03	Volume: 236.875
Hydrophobic surface: 389.099	Hydrophilic surface: 88.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.