MMsINC Database Search


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MMsINC code: MMs00542129

Type: Neutral
Formula: C₁₂H₂₄O₂

SMILES:

O1CCCC1CC(CCC(O)C)CC

InChI:

InChI=1/C12H24O2/c1-3-11(7-6-10(2)13)9-12-5-4-8-14-12/h10-13H,3-9H2,1-2H3/t10-,11+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5202 kcal/mol

Physical Properties
Molecular Weight: 200.322 g/mol	logS: -2.24775	SlogP: 2.7427	Reactive groups: 0

Topological Properties
Globularity: 0.11859	Sterimol/B1: 2.47944	Sterimol/B2: 3.33393	Sterimol/B3: 3.6876
Sterimol/B4: 7.74576	Sterimol/L: 13.2098

Surface and Volume Properties
Accessible surface: 463.067	Positive charged surface: 363.682	Negative charged surface: 99.3847	Volume: 227.75
Hydrophobic surface: 368.156	Hydrophilic surface: 94.911

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.