MMsINC Database Search


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MMsINC code: MMs00079975

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(C(=O)COc1ccc(cc1)C)c1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7999 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -5.55404	SlogP: 4.10282	Reactive groups: 0

Topological Properties
Globularity: 0.0304761	Sterimol/B1: 3.01783	Sterimol/B2: 3.42495	Sterimol/B3: 4.05601
Sterimol/B4: 4.09129	Sterimol/L: 19.5442

Surface and Volume Properties
Accessible surface: 584.385	Positive charged surface: 359.192	Negative charged surface: 225.193	Volume: 293.125
Hydrophobic surface: 497.437	Hydrophilic surface: 86.948

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

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.