MMsINC Database Search


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MMsINC code: MMs03089058

Type: Ionized
Formula: C₁₀H₁₅O₃-

SMILES:

O=C1CCC(C(=O)[O-])C(C)(C)C1C

InChI:

InChI=1/C10H16O3/c1-6-8(11)5-4-7(9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/p-1/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1928 kcal/mol

Physical Properties
Molecular Weight: 183.227 g/mol	logS: -1.48309	SlogP: 0.3777	Reactive groups: 0

Topological Properties
Globularity: 0.361705	Sterimol/B1: 3.19463	Sterimol/B2: 3.66648	Sterimol/B3: 4.36702
Sterimol/B4: 4.60245	Sterimol/L: 9.55656

Surface and Volume Properties
Accessible surface: 355.837	Positive charged surface: 215.159	Negative charged surface: 140.678	Volume: 182.25
Hydrophobic surface: 208.998	Hydrophilic surface: 146.839

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

MMs03089057
PUBCHEM-ZINC04085892