MMsINC Database Search


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MMsINC code: MMs02120928

Type: Neutral
Formula: C₁₄H₁₅NO₆

SMILES:

O(C(=O)C(CC=C)(C(OC)=O)c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C14H15NO6/c1-4-9-14(12(16)20-2,13(17)21-3)10-5-7-11(8-6-10)15(18)19/h4-8H,1,9H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5568 kcal/mol

Physical Properties
Molecular Weight: 293.275 g/mol	logS: -3.78065	SlogP: 1.7547	Reactive groups: 0

Topological Properties
Globularity: 0.327094	Sterimol/B1: 2.46137	Sterimol/B2: 2.49597	Sterimol/B3: 6.85471
Sterimol/B4: 7.05228	Sterimol/L: 13.3092

Surface and Volume Properties
Accessible surface: 507.534	Positive charged surface: 307.95	Negative charged surface: 199.584	Volume: 260.875
Hydrophobic surface: 352.516	Hydrophilic surface: 155.018

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.