MMsINC Database Search


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

MMsINC code: MMs01283135

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O=C1N(C(=O)CC1Nc1ccc(cc1)CC(O)=O)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H18N2O5/c1-12(23)14-3-2-4-16(10-14)22-18(24)11-17(20(22)27)21-15-7-5-13(6-8-15)9-19(25)26/h2-8,10,17,21H,9,11H2,1H3,(H,25,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.978 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -3.83299	SlogP: 2.26027	Reactive groups: 0

Topological Properties
Globularity: 0.0659461	Sterimol/B1: 2.17501	Sterimol/B2: 3.83445	Sterimol/B3: 4.08192
Sterimol/B4: 8.27062	Sterimol/L: 18.8585

Surface and Volume Properties
Accessible surface: 623.892	Positive charged surface: 353.324	Negative charged surface: 270.568	Volume: 332.5
Hydrophobic surface: 405.957	Hydrophilic surface: 217.935

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01283136
ENAMINE-ZINC02662433