MMsINC Database Search


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MMsINC code: MMs00363991

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

O(C(=O)c1ccccc1)CCC(CCc1ccccc1)C

InChI:

InChI=1/C19H22O2/c1-16(12-13-17-8-4-2-5-9-17)14-15-21-19(20)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9214 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -5.34341	SlogP: 4.50237	Reactive groups: 0

Topological Properties
Globularity: 0.0381934	Sterimol/B1: 2.10278	Sterimol/B2: 2.87881	Sterimol/B3: 4.44462
Sterimol/B4: 6.67524	Sterimol/L: 19.298

Surface and Volume Properties
Accessible surface: 587.209	Positive charged surface: 356.191	Negative charged surface: 231.017	Volume: 303.25
Hydrophobic surface: 530.537	Hydrophilic surface: 56.672

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.