MMsINC Database Search


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MMsINC code: MMs03265799

Type: Neutral
Formula: C₉H₁₄O₄

SMILES:

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

InChI:

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


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6813 kcal/mol

Physical Properties
Molecular Weight: 186.207 g/mol	logS: -1.56152	SlogP: 1.3606	Reactive groups: 1

Topological Properties
Globularity: 0.0189279	Sterimol/B1: 2.41031	Sterimol/B2: 2.41913	Sterimol/B3: 3.07284
Sterimol/B4: 3.77678	Sterimol/L: 15.5455

Surface and Volume Properties
Accessible surface: 425.162	Positive charged surface: 280.086	Negative charged surface: 145.076	Volume: 182.5
Hydrophobic surface: 293.033	Hydrophilic surface: 132.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs03265801
PUBCHEM-ZINC05424230