MMsINC Database Search


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MMsINC code: MMs02440895

Type: Ionized
Formula: C₂₀H₃₁O₂-

SMILES:

O=C([O-])C1(C2CCC3=C(CCC(C3)C(C)C)C2(CCC1)C)C

InChI:

InChI=1/C20H32O2/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/h13-14,17H,5-12H2,1-4H3,(H,21,22)/p-1/t14-,17-,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5439 kcal/mol

Physical Properties
Molecular Weight: 303.466 g/mol	logS: -6.34772	SlogP: 4.0955	Reactive groups: 0

Topological Properties
Globularity: 0.10078	Sterimol/B1: 3.03534	Sterimol/B2: 3.68225	Sterimol/B3: 3.82476
Sterimol/B4: 5.46964	Sterimol/L: 15.0482

Surface and Volume Properties
Accessible surface: 535.736	Positive charged surface: 384.389	Negative charged surface: 151.347	Volume: 328.875
Hydrophobic surface: 407.244	Hydrophilic surface: 128.492

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:

MMs02440894
NCID-ZINC05104563