MMsINC Database Search


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MMsINC code: MMs02642369

Type: Neutral
Formula: C₈H₁₂O₂

SMILES:

o1cccc1C(O)CCC

InChI:

InChI=1/C8H12O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-7,9H,2,4H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4906 kcal/mol

Physical Properties
Molecular Weight: 140.182 g/mol	logS: -1.95167	SlogP: 2.2086	Reactive groups: 0

Topological Properties
Globularity: 0.11599	Sterimol/B1: 2.34555	Sterimol/B2: 2.89119	Sterimol/B3: 3.89487
Sterimol/B4: 4.04327	Sterimol/L: 11.6569

Surface and Volume Properties
Accessible surface: 347.343	Positive charged surface: 213.248	Negative charged surface: 134.095	Volume: 150.25
Hydrophobic surface: 276.118	Hydrophilic surface: 71.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.