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MMsINC code: MMs00045817

Type: Neutral
Formula: C₁₁H₁₈O₄

SMILES:

O(C(=O)C1(CCC(C(O)=O)C1(C)C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9381 kcal/mol

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

Topological Properties
Globularity: 0.409373	Sterimol/B1: 2.07577	Sterimol/B2: 3.59488	Sterimol/B3: 4.13583
Sterimol/B4: 5.73012	Sterimol/L: 10.9393

Surface and Volume Properties
Accessible surface: 397.592	Positive charged surface: 284.128	Negative charged surface: 113.464	Volume: 207.5
Hydrophobic surface: 256.569	Hydrophilic surface: 141.023

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

MMs00045818
APOLLO-ZINC00160441