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MMsINC code: MMs01641973

Type: Neutral
Formula: C₁₈H₁₇NO₇

SMILES:

O1Cc2c(OC1)cc([N+](=O)[O-])cc2COc1ccc(cc1OCC)C=O

InChI:

InChI=1/C18H17NO7/c1-2-24-18-5-12(8-20)3-4-16(18)25-9-13-6-14(19(21)22)7-17-15(13)10-23-11-26-17/h3-8H,2,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.332 kcal/mol

Physical Properties
Molecular Weight: 359.334 g/mol	logS: -4.39801	SlogP: 3.7843	Reactive groups: 1

Topological Properties
Globularity: 0.013485	Sterimol/B1: 2.5199	Sterimol/B2: 2.68614	Sterimol/B3: 2.78796
Sterimol/B4: 9.30373	Sterimol/L: 15.9344

Surface and Volume Properties
Accessible surface: 596.065	Positive charged surface: 360.174	Negative charged surface: 235.891	Volume: 318.125
Hydrophobic surface: 367.303	Hydrophilic surface: 228.762

Pharmacophoric Properties
Hydrogen bond donors: 0	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.