MMsINC Database Search


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

MMsINC code: MMs01327455

Type: Neutral
Formula: C₁₅H₁₅NO₄

SMILES:

o1cccc1CNC(=O)COC(=O)c1ccccc1C

InChI:

InChI=1/C15H15NO4/c1-11-5-2-3-7-13(11)15(18)20-10-14(17)16-9-12-6-4-8-19-12/h2-8H,9-10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.384 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -3.93257	SlogP: 2.32762	Reactive groups: 0

Topological Properties
Globularity: 0.0208637	Sterimol/B1: 1.969	Sterimol/B2: 2.99522	Sterimol/B3: 3.42313
Sterimol/B4: 6.8288	Sterimol/L: 17.667

Surface and Volume Properties
Accessible surface: 530.703	Positive charged surface: 306.022	Negative charged surface: 224.681	Volume: 261.375
Hydrophobic surface: 433.712	Hydrophilic surface: 96.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.