MMsINC Database Search


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MMsINC code: MMs01899524

Type: Neutral
Formula: C₉H₁₆O₂

SMILES:

OC(=O)C1CCC(CC1C)C

InChI:

InChI=1/C9H16O2/c1-6-3-4-8(9(10)11)7(2)5-6/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1951 kcal/mol

Physical Properties
Molecular Weight: 156.225 g/mol	logS: -2.47134	SlogP: 2.1433	Reactive groups: 0

Topological Properties
Globularity: 0.188852	Sterimol/B1: 3.09036	Sterimol/B2: 3.27059	Sterimol/B3: 3.50915
Sterimol/B4: 4.32445	Sterimol/L: 10.7761

Surface and Volume Properties
Accessible surface: 341.59	Positive charged surface: 248.174	Negative charged surface: 93.4153	Volume: 165.125
Hydrophobic surface: 220.928	Hydrophilic surface: 120.662

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

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

MMs01899525
IBS-ZINC04833898