MMsINC Database Search


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MMsINC code: MMs02179813

Type: Ionized
Formula: C₁₁H₁₇O₂-

SMILES:

O=C([O-])C1C2CCC(C1)(C)C2(C)C

InChI:

InChI=1/C11H18O2/c1-10(2)8-4-5-11(10,3)6-7(8)9(12)13/h7-8H,4-6H2,1-3H3,(H,12,13)/p-1/t7-,8+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4534 kcal/mol

Physical Properties
Molecular Weight: 181.255 g/mol	logS: -3.66019	SlogP: 1.1987	Reactive groups: 0

Topological Properties
Globularity: 0.673647	Sterimol/B1: 2.7342	Sterimol/B2: 2.97357	Sterimol/B3: 5.07021
Sterimol/B4: 5.25156	Sterimol/L: 9.44707

Surface and Volume Properties
Accessible surface: 356.469	Positive charged surface: 233.448	Negative charged surface: 123.021	Volume: 189.875
Hydrophobic surface: 238.597	Hydrophilic surface: 117.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02179812
MDPI-ZINC03846338