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MMsINC code: MMs03336966

Type: Neutral
Formula: C₁₈H₂₃NO₅

SMILES:

O(C(=O)C(CC(C(=O)N1c2c(CC1C(O)=O)cccc2)C)C)CC

InChI:

InChI=1/C18H23NO5/c1-4-24-18(23)12(3)9-11(2)16(20)19-14-8-6-5-7-13(14)10-15(19)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,21,22)/t11-,12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.744 kcal/mol

Physical Properties
Molecular Weight: 333.384 g/mol	logS: -2.76522	SlogP: 2.25427	Reactive groups: 0

Topological Properties
Globularity: 0.0614459	Sterimol/B1: 3.12762	Sterimol/B2: 4.52404	Sterimol/B3: 5.07734
Sterimol/B4: 5.95576	Sterimol/L: 17.0483

Surface and Volume Properties
Accessible surface: 587.869	Positive charged surface: 376.239	Negative charged surface: 211.63	Volume: 317.875
Hydrophobic surface: 389.424	Hydrophilic surface: 198.445

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03336967
PUBCHEM-ZINC05650655