MMsINC Database Search


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MMsINC code: MMs03503088

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

O=C(\C(=C\C1CC(=CC(C)C1C)C)\C)C

InChI:

InChI=1/C14H22O/c1-9-6-10(2)12(4)14(7-9)8-11(3)13(5)15/h6,8,10,12,14H,7H2,1-5H3/b11-8+/t10-,12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8571 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -3.44341	SlogP: 3.7601	Reactive groups: 1

Topological Properties
Globularity: 0.151839	Sterimol/B1: 2.4453	Sterimol/B2: 2.81102	Sterimol/B3: 4.29541
Sterimol/B4: 6.96086	Sterimol/L: 12.6116

Surface and Volume Properties
Accessible surface: 453.18	Positive charged surface: 298.107	Negative charged surface: 155.072	Volume: 236.25
Hydrophobic surface: 361.67	Hydrophilic surface: 91.51

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.