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MMsINC code: MMs02386061

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O(C(=O)c1c(cccc1[N+](=O)[O-])C(O)=O)C(C(C)c1ccccc1)CC

InChI:

InChI=1/C19H19NO6/c1-3-16(12(2)13-8-5-4-6-9-13)26-19(23)17-14(18(21)22)10-7-11-15(17)20(24)25/h4-12,16H,3H2,1-2H3,(H,21,22)/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.05 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -5.08636	SlogP: 4.0321	Reactive groups: 0

Topological Properties
Globularity: 0.152259	Sterimol/B1: 2.54157	Sterimol/B2: 2.55239	Sterimol/B3: 4.94955
Sterimol/B4: 9.63045	Sterimol/L: 13.0758

Surface and Volume Properties
Accessible surface: 537.394	Positive charged surface: 305.609	Negative charged surface: 231.785	Volume: 324.25
Hydrophobic surface: 385.127	Hydrophilic surface: 152.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02386062
NCID-ZINC04416218