MMsINC Database Search


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MMsINC code: MMs02179791

Type: Neutral
Formula: C₁₁H₁₆O₅

SMILES:

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

InChI:

InChI=1/C11H16O5/c1-10(2)6(8(13)14)4-5-11(10,3)7(12)9(15)16/h6H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1053 kcal/mol

Physical Properties
Molecular Weight: 228.244 g/mol	logS: -1.41289	SlogP: 1.1672	Reactive groups: 0

Topological Properties
Globularity: 0.325536	Sterimol/B1: 2.26523	Sterimol/B2: 2.66327	Sterimol/B3: 4.30869
Sterimol/B4: 5.94578	Sterimol/L: 11.201

Surface and Volume Properties
Accessible surface: 385.265	Positive charged surface: 230.39	Negative charged surface: 154.875	Volume: 205
Hydrophobic surface: 164.257	Hydrophilic surface: 221.008

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02179792
MDPI-ZINC03846317