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MMsINC code: MMs01298354

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C(=O)C(\C(=C/c1c2c(n(C)c1C)cccc2)\C(O)=O)=C(C)C)CC

InChI:

InChI=1/C20H23NO4/c1-6-25-20(24)18(12(2)3)16(19(22)23)11-15-13(4)21(5)17-10-8-7-9-14(15)17/h7-11H,6H2,1-5H3,(H,22,23)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1549 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.26899	SlogP: 4.21342	Reactive groups: 0

Topological Properties
Globularity: 0.182644	Sterimol/B1: 2.0546	Sterimol/B2: 3.22497	Sterimol/B3: 5.44295
Sterimol/B4: 8.5845	Sterimol/L: 13.7342

Surface and Volume Properties
Accessible surface: 599.16	Positive charged surface: 404.423	Negative charged surface: 191.952	Volume: 341.125
Hydrophobic surface: 492.247	Hydrophilic surface: 106.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01298355
ENAMINE-ZINC03183027