MMsINC Database Search


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

MMsINC code: MMs02599254

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(NCC)cc1

InChI:

InChI=1/C16H13NO3/c1-2-17-11-7-8-12(18)14-13(11)15(19)9-5-3-4-6-10(9)16(14)20/h3-8,17-18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7364 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.64672	SlogP: 2.5994	Reactive groups: 0

Topological Properties
Globularity: 0.0154017	Sterimol/B1: 2.38292	Sterimol/B2: 2.41245	Sterimol/B3: 2.67214
Sterimol/B4: 7.75839	Sterimol/L: 14.2341

Surface and Volume Properties
Accessible surface: 477.701	Positive charged surface: 293.605	Negative charged surface: 184.095	Volume: 251
Hydrophobic surface: 342.473	Hydrophilic surface: 135.228

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.