MMsINC Database Search


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MMsINC code: MMs02370881

Type: Neutral
Formula: C₁₇H₂₂O₄

SMILES:

O(C)c1cc(ccc1)CC1C(CCCC1=O)C(OCC)=O

InChI:

InChI=1/C17H22O4/c1-3-21-17(19)14-8-5-9-16(18)15(14)11-12-6-4-7-13(10-12)20-2/h4,6-7,10,14-15H,3,5,8-9,11H2,1-2H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6544 kcal/mol

Physical Properties
Molecular Weight: 290.359 g/mol	logS: -2.48428	SlogP: 2.78617	Reactive groups: 0

Topological Properties
Globularity: 0.0768657	Sterimol/B1: 2.37346	Sterimol/B2: 3.36191	Sterimol/B3: 3.84682
Sterimol/B4: 9.73029	Sterimol/L: 13.0168

Surface and Volume Properties
Accessible surface: 542.223	Positive charged surface: 378.107	Negative charged surface: 164.116	Volume: 289.125
Hydrophobic surface: 449.234	Hydrophilic surface: 92.989

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.