MMsINC Database Search


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MMsINC code: MMs00461981

Type: Neutral
Formula: C₁₈H₂₄O₂

SMILES:

O1CC2(CO)C(C(C1c1ccccc1)C(=CC2C)C)C

InChI:

InChI=1/C18H24O2/c1-12-9-13(2)18(10-19)11-20-17(16(12)14(18)3)15-7-5-4-6-8-15/h4-9,13-14,16-17,19H,10-11H2,1-3H3/t13-,14-,16+,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.918 kcal/mol

Physical Properties
Molecular Weight: 272.388 g/mol	logS: -3.25394	SlogP: 3.6804	Reactive groups: 0

Topological Properties
Globularity: 0.308274	Sterimol/B1: 2.67071	Sterimol/B2: 4.02395	Sterimol/B3: 5.54377
Sterimol/B4: 6.74237	Sterimol/L: 12.47

Surface and Volume Properties
Accessible surface: 478.633	Positive charged surface: 325.008	Negative charged surface: 153.625	Volume: 283.5
Hydrophobic surface: 388.781	Hydrophilic surface: 89.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.