MMsINC Database Search


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MMsINC code: MMs02028312

Type: Ionized
Formula: C₁₁H₁₅O₃-

SMILES:

O=C1CC2CCC1(C)C2(CC(=O)[O-])C

InChI:

InChI=1/C11H16O3/c1-10-4-3-7(5-8(10)12)11(10,2)6-9(13)14/h7H,3-6H2,1-2H3,(H,13,14)/p-1/t7-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1115 kcal/mol

Physical Properties
Molecular Weight: 195.238 g/mol	logS: -1.58282	SlogP: 0.5218	Reactive groups: 0

Topological Properties
Globularity: 0.614417	Sterimol/B1: 1.97306	Sterimol/B2: 3.53671	Sterimol/B3: 4.25016
Sterimol/B4: 5.95154	Sterimol/L: 10.5065

Surface and Volume Properties
Accessible surface: 364.762	Positive charged surface: 214.857	Negative charged surface: 149.905	Volume: 191.375
Hydrophobic surface: 223.465	Hydrophilic surface: 141.297

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02028311
IFLAB-ZINC04243128