MMsINC Database Search


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MMsINC code: MMs03202769

Type: Neutral
Formula: C₉H₁₂O₄

SMILES:

O=C1C(C)C(=O)CCC1C(OC)=O

InChI:

InChI=1/C9H12O4/c1-5-7(10)4-3-6(8(5)11)9(12)13-2/h5-6H,3-4H2,1-2H3/t5-,6+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0778 kcal/mol

Physical Properties
Molecular Weight: 184.191 g/mol	logS: -0.73411	SlogP: 0.3437	Reactive groups: 0

Topological Properties
Globularity: 0.0894113	Sterimol/B1: 2.39751	Sterimol/B2: 2.64045	Sterimol/B3: 3.22509
Sterimol/B4: 6.08302	Sterimol/L: 11.1637

Surface and Volume Properties
Accessible surface: 372.852	Positive charged surface: 263.6	Negative charged surface: 109.252	Volume: 172.5
Hydrophobic surface: 257.948	Hydrophilic surface: 114.904

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03202771
PUBCHEM-ZINC05114572