MMsINC Database Search


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MMsINC code: MMs02094600

Type: Neutral
Formula: C₁₄H₁₈O

SMILES:

O=C(C)C1CC1c1ccc(cc1)C(C)C

InChI:

InChI=1/C14H18O/c1-9(2)11-4-6-12(7-5-11)14-8-13(14)10(3)15/h4-7,9,13-14H,8H2,1-3H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.784 kcal/mol

Physical Properties
Molecular Weight: 202.297 g/mol	logS: -3.24463	SlogP: 3.5025	Reactive groups: 0

Topological Properties
Globularity: 0.106847	Sterimol/B1: 2.89727	Sterimol/B2: 3.00192	Sterimol/B3: 4.2434
Sterimol/B4: 4.73873	Sterimol/L: 14.1874

Surface and Volume Properties
Accessible surface: 455.342	Positive charged surface: 281.828	Negative charged surface: 173.514	Volume: 227.125
Hydrophobic surface: 358.954	Hydrophilic surface: 96.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.