MMsINC Database Search


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MMsINC code: MMs01875180

Type: Neutral
Formula: C₁₈H₂₄O₃

SMILES:

O1CC2C(C(C1c1cc(OC)c(O)cc1)C(=CC2C)C)C

InChI:

InChI=1/C18H24O3/c1-10-7-11(2)17-12(3)14(10)9-21-18(17)13-5-6-15(19)16(8-13)20-4/h5-8,10,12,14,17-19H,9H2,1-4H3/t10-,12-,14+,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.987 kcal/mol

Physical Properties
Molecular Weight: 288.387 g/mol	logS: -3.27035	SlogP: 4.0321	Reactive groups: 0

Topological Properties
Globularity: 0.186272	Sterimol/B1: 3.51675	Sterimol/B2: 3.89648	Sterimol/B3: 5.14731
Sterimol/B4: 5.67362	Sterimol/L: 13.6798

Surface and Volume Properties
Accessible surface: 498.723	Positive charged surface: 384.549	Negative charged surface: 114.174	Volume: 290.75
Hydrophobic surface: 400.003	Hydrophilic surface: 98.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.