MMsINC Database Search


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MMsINC code: MMs03319331

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

OCCc1ccc(cc1)C(CC)C

InChI:

InChI=1/C12H18O/c1-3-10(2)12-6-4-11(5-7-12)8-9-13/h4-7,10,13H,3,8-9H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1388 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -3.23695	SlogP: 2.73487	Reactive groups: 0

Topological Properties
Globularity: 0.108921	Sterimol/B1: 2.51597	Sterimol/B2: 3.07867	Sterimol/B3: 4.04447
Sterimol/B4: 4.86538	Sterimol/L: 13.5525

Surface and Volume Properties
Accessible surface: 422.177	Positive charged surface: 292.801	Negative charged surface: 129.375	Volume: 203.125
Hydrophobic surface: 326.504	Hydrophilic surface: 95.673

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.