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MMsINC code: MMs03925374

Type: Neutral
Formula: C₂₀H₂₇NO₄

SMILES:

OC(=O)/C(=C\c1cc([N+](=O)[O-])ccc1)/CCCCCCCCCC=C

InChI:

InChI=1/C20H27NO4/c1-2-3-4-5-6-7-8-9-10-13-18(20(22)23)15-17-12-11-14-19(16-17)21(24)25/h2,11-12,14-16H,1,3-10,13H2,(H,22,23)/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3051 kcal/mol

Physical Properties
Molecular Weight: 345.439 g/mol	logS: -7.46688	SlogP: 5.7597	Reactive groups: 0

Topological Properties
Globularity: 0.02396	Sterimol/B1: 2.95008	Sterimol/B2: 3.17104	Sterimol/B3: 5.99629
Sterimol/B4: 6.85485	Sterimol/L: 21.3921

Surface and Volume Properties
Accessible surface: 664.368	Positive charged surface: 394.21	Negative charged surface: 270.158	Volume: 353.875
Hydrophobic surface: 439.785	Hydrophilic surface: 224.583

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03925375
SIAL-ZINC04789587