MMsINC Database Search


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MMsINC code: MMs02178340

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0999 kcal/mol

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

Topological Properties
Globularity: 0.144452	Sterimol/B1: 3.0972	Sterimol/B2: 3.64661	Sterimol/B3: 4.2385
Sterimol/B4: 4.82093	Sterimol/L: 12.6629

Surface and Volume Properties
Accessible surface: 414.744	Positive charged surface: 306.006	Negative charged surface: 108.738	Volume: 209.375
Hydrophobic surface: 322.65	Hydrophilic surface: 92.094

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:

MMs02178339
MDPI-ZINC03845063