MMsINC Database Search


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

MMsINC code: MMs02382339

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(C)c1cc2c(c3CCC(Nc3cc2)C(O)=O)cc1

InChI:

InChI=1/C15H15NO3/c1-19-10-3-4-11-9(8-10)2-6-13-12(11)5-7-14(16-13)15(17)18/h2-4,6,8,14,16H,5,7H2,1H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3053 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.49108	SlogP: 2.65967	Reactive groups: 0

Topological Properties
Globularity: 0.0205676	Sterimol/B1: 2.93022	Sterimol/B2: 2.9517	Sterimol/B3: 2.95908
Sterimol/B4: 5.78566	Sterimol/L: 16.1679

Surface and Volume Properties
Accessible surface: 471.412	Positive charged surface: 307.164	Negative charged surface: 153.177	Volume: 243.125
Hydrophobic surface: 350.958	Hydrophilic surface: 120.454

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02382340
NCID-ZINC03954499