MMsINC Database Search


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MMsINC code: MMs00124119

Type: Ionized
Formula: C₁₅H₂₇O₂-

SMILES:

O=C([O-])C1CC(CC(C1)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C15H28O2/c1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6/h10-12H,7-9H2,1-6H3,(H,16,17)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5123 kcal/mol

Physical Properties
Molecular Weight: 239.379 g/mol	logS: -5.82311	SlogP: 2.861	Reactive groups: 0

Topological Properties
Globularity: 0.220996	Sterimol/B1: 3.46126	Sterimol/B2: 3.82655	Sterimol/B3: 4.27992
Sterimol/B4: 6.0345	Sterimol/L: 11.8106

Surface and Volume Properties
Accessible surface: 463.839	Positive charged surface: 302.501	Negative charged surface: 161.338	Volume: 269
Hydrophobic surface: 291.425	Hydrophilic surface: 172.414

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

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:

MMs00124118
ASINEX-ZINC00360338