MMsINC Database Search


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MMsINC code: MMs00045807

Type: Neutral
Formula: C₁₁H₁₈O₄

SMILES:

O(C(=O)C1CCC(C(O)=O)(C)C1(C)C)C

InChI:

InChI=1/C11H18O4/c1-10(2)7(8(12)15-4)5-6-11(10,3)9(13)14/h7H,5-6H2,1-4H3,(H,13,14)/t7-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0568 kcal/mol

Physical Properties
Molecular Weight: 214.261 g/mol	logS: -1.49387	SlogP: 1.6865	Reactive groups: 0

Topological Properties
Globularity: 0.248307	Sterimol/B1: 2.15761	Sterimol/B2: 3.24418	Sterimol/B3: 4.74037
Sterimol/B4: 4.78058	Sterimol/L: 11.3596

Surface and Volume Properties
Accessible surface: 399.18	Positive charged surface: 286.232	Negative charged surface: 112.948	Volume: 206.5
Hydrophobic surface: 257.757	Hydrophilic surface: 141.423

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00045808
APOLLO-ZINC00160434