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MMsINC code: MMs01796729

Type: Neutral
Formula: C₂₁H₂₃NO₆

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CC(=O)NCCCCCC(O)=O)C1=O

InChI:

InChI=1/C21H23NO6/c1-12-11-27-17-10-18-15(8-14(12)17)13(2)16(21(26)28-18)9-19(23)22-7-5-3-4-6-20(24)25/h8,10-11H,3-7,9H2,1-2H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.269 kcal/mol

Physical Properties
Molecular Weight: 385.416 g/mol	logS: -5.25435	SlogP: 3.58502	Reactive groups: 0

Topological Properties
Globularity: 0.0364718	Sterimol/B1: 2.19799	Sterimol/B2: 3.31771	Sterimol/B3: 3.8957
Sterimol/B4: 7.89971	Sterimol/L: 22.9162

Surface and Volume Properties
Accessible surface: 683.226	Positive charged surface: 427.145	Negative charged surface: 250.276	Volume: 362.75
Hydrophobic surface: 479.378	Hydrophilic surface: 203.848

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01796730
IBS-ZINC02155809