MMsINC Database Search


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MMsINC code: MMs03019899

Type: Ionized
Formula: C₁₂H₁₉O₄-

SMILES:

OC(=O)CC(CCCCCCC=C)C(=O)[O-]

InChI:

InChI=1/C12H20O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h2,10H,1,3-9H2,(H,13,14)(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.111259 kcal/mol

Physical Properties
Molecular Weight: 227.28 g/mol	logS: -3.06222	SlogP: 1.3538	Reactive groups: 0

Topological Properties
Globularity: 0.0433455	Sterimol/B1: 2.94416	Sterimol/B2: 3.0123	Sterimol/B3: 3.96221
Sterimol/B4: 4.51352	Sterimol/L: 17.6057

Surface and Volume Properties
Accessible surface: 500.242	Positive charged surface: 306.205	Negative charged surface: 194.037	Volume: 231.75
Hydrophobic surface: 289.157	Hydrophilic surface: 211.085

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03019898
PUBCHEM-ZINC03604095