MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02385207

Type: Ionized
Formula: C₂₀H₂₉O₂-

SMILES:

O=C([O-])C1(C2CCC=3C(CCC(C=3)=C(C)C)C2(CCC1)C)C

InChI:

InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/p-1/t16-,17+,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.046 kcal/mol

Physical Properties
Molecular Weight: 301.45 g/mol	logS: -5.95173	SlogP: 4.0156	Reactive groups: 0

Topological Properties
Globularity: 0.145375	Sterimol/B1: 3.7441	Sterimol/B2: 4.21919	Sterimol/B3: 4.26198
Sterimol/B4: 5.0462	Sterimol/L: 14.9207

Surface and Volume Properties
Accessible surface: 529.078	Positive charged surface: 360.571	Negative charged surface: 168.508	Volume: 325.25
Hydrophobic surface: 431.654	Hydrophilic surface: 97.424

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02385206
NCID-ZINC04404485