MMsINC Database Search


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MMsINC code: MMs02341023

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

O=C1C=CC2(C(CCCC2)C1C)C

InChI:

InChI=1/C12H18O/c1-9-10-5-3-4-7-12(10,2)8-6-11(9)13/h6,8-10H,3-5,7H2,1-2H3/t9-,10+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1572 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -3.53144	SlogP: 2.9579	Reactive groups: 1

Topological Properties
Globularity: 0.418954	Sterimol/B1: 3.01692	Sterimol/B2: 3.61444	Sterimol/B3: 5.0128
Sterimol/B4: 5.09702	Sterimol/L: 10.1197

Surface and Volume Properties
Accessible surface: 369.061	Positive charged surface: 256.99	Negative charged surface: 112.071	Volume: 194.125
Hydrophobic surface: 292.953	Hydrophilic surface: 76.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.