MMsINC Database Search


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MMsINC code: MMs02512769

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O1c2c(CCC1C)cccc2

InChI:

InChI=1/C10H12O/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-5,8H,6-7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6307 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.14811	SlogP: 2.40007	Reactive groups: 0

Topological Properties
Globularity: 0.0587649	Sterimol/B1: 2.92147	Sterimol/B2: 2.93357	Sterimol/B3: 3.24616
Sterimol/B4: 4.90941	Sterimol/L: 11.0906

Surface and Volume Properties
Accessible surface: 342.099	Positive charged surface: 230.431	Negative charged surface: 111.668	Volume: 160.375
Hydrophobic surface: 312.879	Hydrophilic surface: 29.22

Pharmacophoric Properties
Hydrogen bond donors: 0	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.