MMsINC Database Search


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MMsINC code: MMs02426503

Type: Ionized
Formula: C₁₁H₁₅O₃-

SMILES:

O=C1C2C(CCCC2)C(CC1)C(=O)[O-]

InChI:

InChI=1/C11H16O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h7-9H,1-6H2,(H,13,14)/p-1/t7-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.61 kcal/mol

Physical Properties
Molecular Weight: 195.238 g/mol	logS: -1.89627	SlogP: 0.5218	Reactive groups: 0

Topological Properties
Globularity: 0.195492	Sterimol/B1: 2.82029	Sterimol/B2: 3.50981	Sterimol/B3: 4.26406
Sterimol/B4: 5.64676	Sterimol/L: 10.1338

Surface and Volume Properties
Accessible surface: 369.56	Positive charged surface: 245.946	Negative charged surface: 123.614	Volume: 187.875
Hydrophobic surface: 263.28	Hydrophilic surface: 106.28

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:

MMs02426502
NCID-ZINC05004258