MMsINC Database Search


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MMsINC code: MMs02864424

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(C(=O)C(C(O)(c1ccccc1)c1ccccc1)CC)CC

InChI:

InChI=1/C19H22O3/c1-3-17(18(20)22-4-2)19(21,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17,21H,3-4H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5714 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -4.25809	SlogP: 3.8233	Reactive groups: 0

Topological Properties
Globularity: 0.18523	Sterimol/B1: 2.55663	Sterimol/B2: 3.67485	Sterimol/B3: 4.25907
Sterimol/B4: 9.57468	Sterimol/L: 14.5266

Surface and Volume Properties
Accessible surface: 547.572	Positive charged surface: 345.466	Negative charged surface: 202.105	Volume: 305.75
Hydrophobic surface: 472.451	Hydrophilic surface: 75.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.