MMsINC Database Search


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MMsINC code: MMs03693243

Type: Ionized
Formula: C₁₁H₁₉O₃-

SMILES:

OC1CCC(CC1C(=O)[O-])CCCC

InChI:

InChI=1/C11H20O3/c1-2-3-4-8-5-6-10(12)9(7-8)11(13)14/h8-10,12H,2-7H2,1H3,(H,13,14)/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)=4.18739 kcal/mol

Physical Properties
Molecular Weight: 199.27 g/mol	logS: -2.73102	SlogP: 0.7037	Reactive groups: 0

Topological Properties
Globularity: 0.139271	Sterimol/B1: 2.92019	Sterimol/B2: 4.02733	Sterimol/B3: 4.15641
Sterimol/B4: 4.29124	Sterimol/L: 13.1031

Surface and Volume Properties
Accessible surface: 410.562	Positive charged surface: 287.819	Negative charged surface: 122.744	Volume: 204.25
Hydrophobic surface: 280.641	Hydrophilic surface: 129.921

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03693242
PUBCHEM-ZINC06379872