MMsINC Database Search


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MMsINC code: MMs02440889

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2185 kcal/mol

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

Topological Properties
Globularity: 0.106472	Sterimol/B1: 2.78613	Sterimol/B2: 3.25009	Sterimol/B3: 4.54441
Sterimol/B4: 5.7641	Sterimol/L: 15.2463

Surface and Volume Properties
Accessible surface: 535.676	Positive charged surface: 385.793	Negative charged surface: 149.883	Volume: 328.5
Hydrophobic surface: 404.966	Hydrophilic surface: 130.71

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

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Parent related molecule:

MMs02440888
NCID-ZINC05104560