MMsINC Database Search


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

MMsINC code: MMs02604607

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O1c2c(c(cc(c2)C)C)C(=O)c2cc(C(OC)=O)c(nc12)C

InChI:

InChI=1/C17H15NO4/c1-8-5-9(2)14-13(6-8)22-16-12(15(14)19)7-11(10(3)18-16)17(20)21-4/h5-7H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.665 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -4.70272	SlogP: 3.13016	Reactive groups: 0

Topological Properties
Globularity: 0.0145725	Sterimol/B1: 2.54849	Sterimol/B2: 2.85611	Sterimol/B3: 3.86813
Sterimol/B4: 6.06203	Sterimol/L: 16.034

Surface and Volume Properties
Accessible surface: 527.761	Positive charged surface: 355.274	Negative charged surface: 172.487	Volume: 276.875
Hydrophobic surface: 445.159	Hydrophilic surface: 82.602

Pharmacophoric Properties
Hydrogen bond donors: 0	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.