MMsINC Database Search


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MMsINC code: MMs02176201

Type: Ionized
Formula: C₁₁H₁₉O₃-

SMILES:

O(C)C1CCC(CC1)C(CC)C(=O)[O-]

InChI:

InChI=1/C11H20O3/c1-3-10(11(12)13)8-4-6-9(14-2)7-5-8/h8-10H,3-7H2,1-2H3,(H,12,13)/p-1/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1903 kcal/mol

Physical Properties
Molecular Weight: 199.27 g/mol	logS: -1.62063	SlogP: 0.9677	Reactive groups: 0

Topological Properties
Globularity: 0.0757797	Sterimol/B1: 2.57574	Sterimol/B2: 3.47578	Sterimol/B3: 3.68894
Sterimol/B4: 4.84693	Sterimol/L: 13.6912

Surface and Volume Properties
Accessible surface: 418.925	Positive charged surface: 310.245	Negative charged surface: 108.68	Volume: 208.125
Hydrophobic surface: 322.199	Hydrophilic surface: 96.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02176200
MDPI-ZINC02011467