MMsINC Database Search


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MMsINC code: MMs02694558

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(C(=O)COc1cc(ccc1)C)c1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.576 kcal/mol

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

Topological Properties
Globularity: 0.0319399	Sterimol/B1: 2.36625	Sterimol/B2: 3.217	Sterimol/B3: 3.92993
Sterimol/B4: 6.00335	Sterimol/L: 18.9507

Surface and Volume Properties
Accessible surface: 577.361	Positive charged surface: 353.705	Negative charged surface: 223.655	Volume: 293
Hydrophobic surface: 490.857	Hydrophilic surface: 86.504

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.