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MMsINC code: MMs02175505

Type: Neutral
Formula: C₁₁H₁₈O₃

SMILES:

OC(=O)CCC(=O)C1CCC(CC1)C

InChI:

InChI=1/C11H18O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h8-9H,2-7H2,1H3,(H,13,14)/t8-,9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.2886 kcal/mol

Physical Properties
Molecular Weight: 198.262 g/mol	logS: -2.05131	SlogP: 2.2466	Reactive groups: 1

Topological Properties
Globularity: 0.0631708	Sterimol/B1: 2.83608	Sterimol/B2: 3.23495	Sterimol/B3: 3.34143
Sterimol/B4: 4.13928	Sterimol/L: 14.742

Surface and Volume Properties
Accessible surface: 421.875	Positive charged surface: 303.094	Negative charged surface: 118.781	Volume: 202.75
Hydrophobic surface: 279.472	Hydrophilic surface: 142.403

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02175506
MDPI-ZINC00007488