MMsINC Database Search


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MMsINC code: MMs02677975

Type: Neutral
Formula: C₁₀H₁₄O₄

SMILES:

O=C1CC(=O)CC(C)C1C(OCC)=O

InChI:

InChI=1/C10H14O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h6,9H,3-5H2,1-2H3/t6-,9+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2545 kcal/mol

Physical Properties
Molecular Weight: 198.218 g/mol	logS: -1.37477	SlogP: 0.7338	Reactive groups: 0

Topological Properties
Globularity: 0.0733713	Sterimol/B1: 2.61212	Sterimol/B2: 3.13405	Sterimol/B3: 4.00427
Sterimol/B4: 4.89882	Sterimol/L: 12.6292

Surface and Volume Properties
Accessible surface: 397.744	Positive charged surface: 258.89	Negative charged surface: 138.854	Volume: 189.75
Hydrophobic surface: 253.889	Hydrophilic surface: 143.855

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

MMs02677976
PUBCHEM-ZINC00409308