MMsINC Database Search


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MMsINC code: MMs02220833

Type: Tautomer
Formula: C₉H₁₄O₄

SMILES:

OC(=O)CCCC/C(/O)=C/C(=O)C

InChI:

InChI=1/C9H14O4/c1-7(10)6-8(11)4-2-3-5-9(12)13/h6,11H,2-5H2,1H3,(H,12,13)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7311 kcal/mol

Physical Properties
Molecular Weight: 186.207 g/mol	logS: -0.27237	SlogP: 1.6623	Reactive groups: 1

Topological Properties
Globularity: 0.0585638	Sterimol/B1: 2.25865	Sterimol/B2: 2.87312	Sterimol/B3: 3.21727
Sterimol/B4: 5.12143	Sterimol/L: 14.8457

Surface and Volume Properties
Accessible surface: 414.989	Positive charged surface: 266.018	Negative charged surface: 148.97	Volume: 181
Hydrophobic surface: 242.77	Hydrophilic surface: 172.219

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs02220831
NCID-ZINC01557705