MMsINC Database Search


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

MMsINC code: MMs01408137

Type: Neutral
Formula: C₁₉H₁₇NO₆

SMILES:

O(CC)c1ccc(cc1OC)C(OCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C19H17NO6/c1-3-25-15-9-8-12(10-16(15)24-2)19(23)26-11-20-17(21)13-6-4-5-7-14(13)18(20)22/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.187 kcal/mol

Physical Properties
Molecular Weight: 355.346 g/mol	logS: -4.24427	SlogP: 2.5044	Reactive groups: 0

Topological Properties
Globularity: 0.104711	Sterimol/B1: 2.80455	Sterimol/B2: 3.14802	Sterimol/B3: 6.0505
Sterimol/B4: 7.14176	Sterimol/L: 17.6874

Surface and Volume Properties
Accessible surface: 618.707	Positive charged surface: 407.514	Negative charged surface: 211.194	Volume: 323
Hydrophobic surface: 474.102	Hydrophilic surface: 144.605

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.