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MMsINC code: MMs03207496

Type: Neutral
Formula: C₂₀H₂₄O₄

SMILES:

o1c2c(C(OC(=O)\C(=C/C)\C)C3(C(=CCCC3C)C2=O)C)c(c1)C

InChI:

InChI=1/C20H24O4/c1-6-11(2)19(22)24-18-15-12(3)10-23-17(15)16(21)14-9-7-8-13(4)20(14,18)5/h6,9-10,13,18H,7-8H2,1-5H3/b11-6-/t13-,18+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.085 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -5.02606	SlogP: 4.79292	Reactive groups: 1

Topological Properties
Globularity: 0.220602	Sterimol/B1: 1.969	Sterimol/B2: 3.31678	Sterimol/B3: 5.6451
Sterimol/B4: 8.25452	Sterimol/L: 12.6551

Surface and Volume Properties
Accessible surface: 535.902	Positive charged surface: 317.914	Negative charged surface: 217.989	Volume: 323.25
Hydrophobic surface: 423.628	Hydrophilic surface: 112.274

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.