MMsINC Database Search


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MMsINC code: MMs00261791

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O=C1CC(CC(=O)C1C(=O)CCCC)c1ccccc1

InChI:

InChI=1/C17H20O3/c1-2-3-9-14(18)17-15(19)10-13(11-16(17)20)12-7-5-4-6-8-12/h4-8,13,17H,2-3,9-11H2,1H3/t13-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6041 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -3.19725	SlogP: 3.0777	Reactive groups: 1

Topological Properties
Globularity: 0.0634938	Sterimol/B1: 3.14164	Sterimol/B2: 3.80443	Sterimol/B3: 3.92742
Sterimol/B4: 6.35477	Sterimol/L: 16.4878

Surface and Volume Properties
Accessible surface: 523.503	Positive charged surface: 315.909	Negative charged surface: 207.594	Volume: 275.625
Hydrophobic surface: 406.797	Hydrophilic surface: 116.706

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

MMs00261792 ASINEX-ZINC02059169	MMs00261796 ASINEX-ZINC02059169	MMs00261793 ASINEX-ZINC02059169
MMs00261795 ASINEX-ZINC02059169	MMs00261794 ASINEX-ZINC02059169