MMsINC Database Search


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MMsINC code: MMs02318053

Type: Neutral
Formula: C₈H₁₂O₂

SMILES:

o1cccc1CCC(O)C

InChI:

InChI=1/C8H12O2/c1-7(9)4-5-8-3-2-6-10-8/h2-3,6-7,9H,4-5H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7116 kcal/mol

Physical Properties
Molecular Weight: 140.182 g/mol	logS: -1.49792	SlogP: 1.59297	Reactive groups: 0

Topological Properties
Globularity: 0.096691	Sterimol/B1: 2.53326	Sterimol/B2: 2.55012	Sterimol/B3: 3.89022
Sterimol/B4: 3.98	Sterimol/L: 11.6271

Surface and Volume Properties
Accessible surface: 350.318	Positive charged surface: 223.628	Negative charged surface: 126.69	Volume: 146.875
Hydrophobic surface: 274.969	Hydrophilic surface: 75.349

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.