MMsINC Database Search


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

MMsINC code: MMs00810012

Type: Neutral
Formula: C₁₈H₁₃NO₃

SMILES:

O=C1c2c(cccc2NC(=O)C2CC2)C(=O)c2c1cccc2

InChI:

InChI=1/C18H13NO3/c20-16-11-4-1-2-5-12(11)17(21)15-13(16)6-3-7-14(15)19-18(22)10-8-9-10/h1-7,10H,8-9H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.197 kcal/mol

Physical Properties
Molecular Weight: 291.306 g/mol	logS: -4.39595	SlogP: 2.8105	Reactive groups: 0

Topological Properties
Globularity: 0.0197857	Sterimol/B1: 2.9182	Sterimol/B2: 3.10498	Sterimol/B3: 3.5477
Sterimol/B4: 7.25531	Sterimol/L: 15.4895

Surface and Volume Properties
Accessible surface: 504.562	Positive charged surface: 278.483	Negative charged surface: 226.079	Volume: 271.625
Hydrophobic surface: 375.5	Hydrophilic surface: 129.062

Pharmacophoric Properties
Hydrogen bond donors: 1	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.