MMsINC Database Search


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MMsINC code: MMs02220831

Type: Neutral
Formula: C₉H₁₄O₄

SMILES:

OC(=O)CCCCC(=O)\C=C(/O)\C

InChI:

InChI=1/C9H14O4/c1-7(10)6-8(11)4-2-3-5-9(12)13/h6,10H,2-5H2,1H3,(H,12,13)/b7-6-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.47503 kcal/mol

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

Topological Properties
Globularity: 0.0230322	Sterimol/B1: 2.44646	Sterimol/B2: 2.5497	Sterimol/B3: 2.80674
Sterimol/B4: 3.81479	Sterimol/L: 15.5332

Surface and Volume Properties
Accessible surface: 419.786	Positive charged surface: 271.3	Negative charged surface: 148.486	Volume: 180.875
Hydrophobic surface: 259.687	Hydrophilic surface: 160.099

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

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