MMsINC Database Search


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

MMsINC code: MMs02917917

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

OC(=O)C1CC=CCC1C(=O)NNC(=O)c1ccccc1

InChI:

InChI=1/C15H16N2O4/c18-13(10-6-2-1-3-7-10)16-17-14(19)11-8-4-5-9-12(11)15(20)21/h1-7,11-12H,8-9H2,(H,16,18)(H,17,19)(H,20,21)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1335 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -1.7428	SlogP: 1.1146	Reactive groups: 0

Topological Properties
Globularity: 0.0275813	Sterimol/B1: 2.79984	Sterimol/B2: 3.23598	Sterimol/B3: 4.70918
Sterimol/B4: 5.00697	Sterimol/L: 16.3821

Surface and Volume Properties
Accessible surface: 517.419	Positive charged surface: 295.659	Negative charged surface: 221.76	Volume: 264.625
Hydrophobic surface: 330.512	Hydrophilic surface: 186.907

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02917918
PUBCHEM-ZINC02758401