MMsINC Database Search


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MMsINC code: MMs03337431

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

Oc1ccc(cc1)C(C(CC)c1ccc(O)cc1)C(=O)C

InChI:

InChI=1/C18H20O3/c1-3-17(13-4-8-15(20)9-5-13)18(12(2)19)14-6-10-16(21)11-7-14/h4-11,17-18,20-21H,3H2,1-2H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2703 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -3.76909	SlogP: 3.9642	Reactive groups: 0

Topological Properties
Globularity: 0.154493	Sterimol/B1: 2.34425	Sterimol/B2: 3.59497	Sterimol/B3: 3.78792
Sterimol/B4: 8.28493	Sterimol/L: 15.4475

Surface and Volume Properties
Accessible surface: 529.897	Positive charged surface: 331.624	Negative charged surface: 198.272	Volume: 289.5
Hydrophobic surface: 388.096	Hydrophilic surface: 141.801

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.