MMsINC Database Search


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

MMsINC code: MMs02263072

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

O(C)c1c2c3c(cc1O)C(=O)Nc3cc1c2cccc1

InChI:

InChI=1/C16H11NO3/c1-20-15-12(18)7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15/h2-7,18H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.063 kcal/mol

Physical Properties
Molecular Weight: 265.268 g/mol	logS: -5.15356	SlogP: 3.2729	Reactive groups: 0

Topological Properties
Globularity: 0.0397748	Sterimol/B1: 2.1092	Sterimol/B2: 2.37966	Sterimol/B3: 3.38578
Sterimol/B4: 8.60289	Sterimol/L: 12.1747

Surface and Volume Properties
Accessible surface: 448.372	Positive charged surface: 271.591	Negative charged surface: 156.659	Volume: 237.875
Hydrophobic surface: 313.016	Hydrophilic surface: 135.356

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.