MMsINC Database Search


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

MMsINC code: MMs00374502

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

Oc1ccc(cc1)C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C21H21NO5/c1-13-3-5-15(6-4-13)19(24)17-18(14-7-9-16(23)10-8-14)22(11-12-27-2)21(26)20(17)25/h3-10,17-18,23H,11-12H2,1-2H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.728 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.01555	SlogP: 2.39402	Reactive groups: 0

Topological Properties
Globularity: 0.154318	Sterimol/B1: 4.13958	Sterimol/B2: 5.14639	Sterimol/B3: 5.69439
Sterimol/B4: 7.20576	Sterimol/L: 15.2014

Surface and Volume Properties
Accessible surface: 628.528	Positive charged surface: 392.209	Negative charged surface: 236.319	Volume: 349.125
Hydrophobic surface: 483.58	Hydrophilic surface: 144.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00374505
ASINEX-ZINC04820031