MMsINC Database Search


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MMsINC code: MMs02440899

Type: Ionized
Formula: C₂₀H₃₁O₂-

SMILES:

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

InChI:

InChI=1/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h16H,5-13H2,1-4H3,(H,21,22)/p-1/t16-,18+,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8235 kcal/mol

Physical Properties
Molecular Weight: 303.466 g/mol	logS: -6.34772	SlogP: 4.2396	Reactive groups: 0

Topological Properties
Globularity: 0.124612	Sterimol/B1: 3.5324	Sterimol/B2: 4.13977	Sterimol/B3: 4.2287
Sterimol/B4: 4.78924	Sterimol/L: 15.5475

Surface and Volume Properties
Accessible surface: 517.685	Positive charged surface: 371.89	Negative charged surface: 145.795	Volume: 330.375
Hydrophobic surface: 393.094	Hydrophilic surface: 124.591

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:

MMs02440898
NCID-ZINC05104565