MMsINC Database Search


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MMsINC code: MMs02182854

Type: Neutral
Formula: C₁₆H₁₅NO₆

SMILES:

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

InChI:

InChI=1/C16H15NO6/c1-21-11-6-4-10(5-7-11)16(18)12-8-14(22-2)15(23-3)9-13(12)17(19)20/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.761 kcal/mol

Physical Properties
Molecular Weight: 317.297 g/mol	logS: -4.39906	SlogP: 2.8516	Reactive groups: 0

Topological Properties
Globularity: 0.164848	Sterimol/B1: 2.27414	Sterimol/B2: 3.75007	Sterimol/B3: 6.08972
Sterimol/B4: 6.17484	Sterimol/L: 14.9154

Surface and Volume Properties
Accessible surface: 541.282	Positive charged surface: 357.005	Negative charged surface: 184.277	Volume: 282.25
Hydrophobic surface: 421.276	Hydrophilic surface: 120.006

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.