MMsINC Database Search


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MMsINC code: MMs03099015

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

O=C1CCc2cc(ccc2C1)C

InChI:

InChI=1/C11H12O/c1-8-2-3-10-7-11(12)5-4-9(10)6-8/h2-3,6H,4-5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.344 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -2.29097	SlogP: 2.05276	Reactive groups: 0

Topological Properties
Globularity: 0.0570614	Sterimol/B1: 2.73626	Sterimol/B2: 2.94769	Sterimol/B3: 3.30528
Sterimol/B4: 4.8769	Sterimol/L: 11.252

Surface and Volume Properties
Accessible surface: 363.158	Positive charged surface: 227.03	Negative charged surface: 136.129	Volume: 168.875
Hydrophobic surface: 316.707	Hydrophilic surface: 46.451

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

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.