MMsINC Database Search


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MMsINC code: MMs01591731

Type: Neutral
Formula: C₁₈H₁₇NO₇

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)\C=C\C(=O)c1cc(OC)ccc1OC

InChI:

InChI=1/C18H17NO7/c1-24-12-5-7-16(25-2)13(10-12)15(20)6-4-11-8-14(19(22)23)18(21)17(9-11)26-3/h4-10,21H,1-3H3/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.027 kcal/mol

Physical Properties
Molecular Weight: 359.334 g/mol	logS: -4.54293	SlogP: 3.2223	Reactive groups: 1

Topological Properties
Globularity: 0.00665059	Sterimol/B1: 2.40173	Sterimol/B2: 2.43052	Sterimol/B3: 2.57245
Sterimol/B4: 9.32971	Sterimol/L: 16.0494

Surface and Volume Properties
Accessible surface: 618.501	Positive charged surface: 401.884	Negative charged surface: 216.617	Volume: 321.375
Hydrophobic surface: 449.279	Hydrophilic surface: 169.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.