MMsINC Database Search


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MMsINC code: MMs00612924

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

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

InChI:

InChI=1/C17H17NO6/c1-22-13-6-4-11(5-7-13)15(19)8-12-9-16(23-2)17(24-3)10-14(12)18(20)21/h4-7,9-10H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.805 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -4.46053	SlogP: 3.04597	Reactive groups: 0

Topological Properties
Globularity: 0.0616863	Sterimol/B1: 2.40845	Sterimol/B2: 4.85959	Sterimol/B3: 5.33985
Sterimol/B4: 5.73308	Sterimol/L: 18.2694

Surface and Volume Properties
Accessible surface: 567.53	Positive charged surface: 380.811	Negative charged surface: 186.719	Volume: 300.75
Hydrophobic surface: 453.11	Hydrophilic surface: 114.42

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.