MMsINC Database Search


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

MMsINC code: MMs01473074

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

Oc1cc(ccc1C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O)C

InChI:

InChI=1/C18H17NO5/c1-11-6-7-15(16(21)8-11)18(23)24-10-17(22)19-14-5-3-4-13(9-14)12(2)20/h3-9,21H,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.008 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.18728	SlogP: 2.69872	Reactive groups: 0

Topological Properties
Globularity: 0.0152992	Sterimol/B1: 2.52914	Sterimol/B2: 3.00012	Sterimol/B3: 3.1864
Sterimol/B4: 6.60788	Sterimol/L: 17.9245

Surface and Volume Properties
Accessible surface: 601.196	Positive charged surface: 354.819	Negative charged surface: 246.378	Volume: 304.625
Hydrophobic surface: 435.905	Hydrophilic surface: 165.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.