MMsINC Database Search


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

MMsINC code: MMs02484706

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

Oc1cc2c3c(CC(CC(=O)N)C3=O)ccc2cc1

InChI:

InChI=1/C15H13NO3/c16-13(18)6-10-5-9-2-1-8-3-4-11(17)7-12(8)14(9)15(10)19/h1-4,7,10,17H,5-6H2,(H2,16,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4545 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.30655	SlogP: 1.77577	Reactive groups: 0

Topological Properties
Globularity: 0.0482285	Sterimol/B1: 2.55913	Sterimol/B2: 3.50041	Sterimol/B3: 4.73167
Sterimol/B4: 5.37953	Sterimol/L: 13.4871

Surface and Volume Properties
Accessible surface: 459.757	Positive charged surface: 281.459	Negative charged surface: 167.227	Volume: 237.25
Hydrophobic surface: 285.598	Hydrophilic surface: 174.159

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.