MMsINC Database Search


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MMsINC code: MMs00045922

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CCC(OCC)=O

InChI:

InChI=1/C18H20O3/c1-2-20-18(19)13-10-15-8-11-17(12-9-15)21-14-16-6-4-3-5-7-16/h3-9,11-12H,2,10,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3522 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -3.85549	SlogP: 4.02767	Reactive groups: 1

Topological Properties
Globularity: 0.0319201	Sterimol/B1: 2.70331	Sterimol/B2: 3.53696	Sterimol/B3: 3.8844
Sterimol/B4: 5.1287	Sterimol/L: 20.7897

Surface and Volume Properties
Accessible surface: 587.942	Positive charged surface: 372.861	Negative charged surface: 215.082	Volume: 295.875
Hydrophobic surface: 515.059	Hydrophilic surface: 72.883

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.