MMsINC Database Search


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MMsINC code: MMs03522829

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O1CC1c1cc(cc(c1)C)C

InChI:

InChI=1/C10H12O/c1-7-3-8(2)5-9(4-7)10-6-11-10/h3-5,10H,6H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9734 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.59776	SlogP: 2.47024	Reactive groups: 1

Topological Properties
Globularity: 0.0839197	Sterimol/B1: 2.18799	Sterimol/B2: 2.84563	Sterimol/B3: 3.03857
Sterimol/B4: 7.28094	Sterimol/L: 10.3069

Surface and Volume Properties
Accessible surface: 363.35	Positive charged surface: 219.178	Negative charged surface: 144.173	Volume: 163.875
Hydrophobic surface: 342.95	Hydrophilic surface: 20.4

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.