MMsINC Database Search


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

MMsINC code: MMs01485059

Type: Neutral
Formula: C₂₄H₁₅NO₅

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)C1=CC(=O)Nc2c1cccc2

InChI:

InChI=1/C24H15NO5/c26-21-12-18(17-7-3-4-8-19(17)25-21)24(28)29-13-15-11-22(27)30-20-10-9-14-5-1-2-6-16(14)23(15)20/h1-12H,13H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.786 kcal/mol

Physical Properties
Molecular Weight: 397.386 g/mol	logS: -7.70088	SlogP: 3.7211	Reactive groups: 0

Topological Properties
Globularity: 0.0147434	Sterimol/B1: 2.48668	Sterimol/B2: 2.81939	Sterimol/B3: 2.89723
Sterimol/B4: 9.41295	Sterimol/L: 17.3503

Surface and Volume Properties
Accessible surface: 627.506	Positive charged surface: 309.616	Negative charged surface: 308.75	Volume: 355.625
Hydrophobic surface: 453.166	Hydrophilic surface: 174.34

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.