MMsINC Database Search


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

MMsINC code: MMs03252408

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C)c1cc(C(=O)\C=C\c2ccc(cc2)C)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C18H17NO5/c1-12-4-6-13(7-5-12)8-9-16(20)14-10-17(23-2)18(24-3)11-15(14)19(21)22/h4-11H,1-3H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.819 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -5.32842	SlogP: 3.81652	Reactive groups: 1

Topological Properties
Globularity: 0.0852324	Sterimol/B1: 2.29641	Sterimol/B2: 4.42716	Sterimol/B3: 5.62125
Sterimol/B4: 5.93306	Sterimol/L: 17.3627

Surface and Volume Properties
Accessible surface: 583.097	Positive charged surface: 353.212	Negative charged surface: 229.885	Volume: 305
Hydrophobic surface: 472.88	Hydrophilic surface: 110.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.