MMsINC Database Search


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MMsINC code: MMs03321370

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

O1CCCCOc2c1cc(cc2)C(=O)CCc1ccccc1

InChI:

InChI=1/C19H20O3/c20-17(10-8-15-6-2-1-3-7-15)16-9-11-18-19(14-16)22-13-5-4-12-21-18/h1-3,6-7,9,11,14H,4-5,8,10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4065 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -4.05422	SlogP: 4.05347	Reactive groups: 0

Topological Properties
Globularity: 0.055049	Sterimol/B1: 3.32069	Sterimol/B2: 3.57732	Sterimol/B3: 3.93767
Sterimol/B4: 4.97258	Sterimol/L: 17.2804

Surface and Volume Properties
Accessible surface: 553.051	Positive charged surface: 361.044	Negative charged surface: 192.006	Volume: 299.125
Hydrophobic surface: 502.906	Hydrophilic surface: 50.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.