MMsINC Database Search


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MMsINC code: MMs02805433

Type: Neutral
Formula: C₇H₁₄O₂

SMILES:

OC1CCCCC1CO

InChI:

InChI=1/C7H14O2/c8-5-6-3-1-2-4-7(6)9/h6-9H,1-5H2/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2758 kcal/mol

Physical Properties
Molecular Weight: 130.187 g/mol	logS: -0.53116	SlogP: 0.5298	Reactive groups: 0

Topological Properties
Globularity: 0.218588	Sterimol/B1: 2.33058	Sterimol/B2: 3.02171	Sterimol/B3: 3.11804
Sterimol/B4: 5.13776	Sterimol/L: 9.87377

Surface and Volume Properties
Accessible surface: 312.092	Positive charged surface: 256.58	Negative charged surface: 55.5119	Volume: 137.625
Hydrophobic surface: 228.155	Hydrophilic surface: 83.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.