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MMsINC code: MMs02321296

Type: Neutral
Formula: C₁₂H₁₈O₄

SMILES:

O1C(C)C(C(=O)CCCCC)C(=O)CC1=O

InChI:

InChI=1/C12H18O4/c1-3-4-5-6-9(13)12-8(2)16-11(15)7-10(12)14/h8,12H,3-7H2,1-2H3/t8-,12+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7814 kcal/mol

Physical Properties
Molecular Weight: 226.272 g/mol	logS: -2.53065	SlogP: 1.6565	Reactive groups: 1

Topological Properties
Globularity: 0.073045	Sterimol/B1: 3.4321	Sterimol/B2: 3.76461	Sterimol/B3: 3.90788
Sterimol/B4: 4.0304	Sterimol/L: 14.4593

Surface and Volume Properties
Accessible surface: 456.567	Positive charged surface: 298.015	Negative charged surface: 158.552	Volume: 224
Hydrophobic surface: 306.168	Hydrophilic surface: 150.399

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

MMs02321297
NCID-ZINC01688679