MMsINC Database Search


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MMsINC code: MMs01744011

Type: Neutral
Formula: C₁₈H₂₄O₂

SMILES:

O1CC2C(C(C1c1ccccc1OC)C(=CC2C)C)C

InChI:

InChI=1/C18H24O2/c1-11-9-12(2)17-13(3)15(11)10-20-18(17)14-7-5-6-8-16(14)19-4/h5-9,11,13,15,17-18H,10H2,1-4H3/t11-,13-,15-,17+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.839 kcal/mol

Physical Properties
Molecular Weight: 272.388 g/mol	logS: -3.6323	SlogP: 4.3265	Reactive groups: 0

Topological Properties
Globularity: 0.165937	Sterimol/B1: 3.6056	Sterimol/B2: 3.63127	Sterimol/B3: 3.85957
Sterimol/B4: 6.48711	Sterimol/L: 12.5199

Surface and Volume Properties
Accessible surface: 476.662	Positive charged surface: 353.213	Negative charged surface: 123.449	Volume: 278.125
Hydrophobic surface: 426.224	Hydrophilic surface: 50.438

Pharmacophoric Properties
Hydrogen bond donors: 0	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.