MMsINC Database Search


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MMsINC code: MMs02450162

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(CC(O)=O)c1ccc(cc1)C1CCc2c1cccc2

InChI:

InChI=1/C17H16O3/c18-17(19)11-20-14-8-5-13(6-9-14)16-10-7-12-3-1-2-4-15(12)16/h1-6,8-9,16H,7,10-11H2,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6061 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.43458	SlogP: 3.22807	Reactive groups: 0

Topological Properties
Globularity: 0.149651	Sterimol/B1: 2.3826	Sterimol/B2: 3.59024	Sterimol/B3: 4.87481
Sterimol/B4: 6.36786	Sterimol/L: 14.8957

Surface and Volume Properties
Accessible surface: 508.507	Positive charged surface: 303.363	Negative charged surface: 205.144	Volume: 262.5
Hydrophobic surface: 397.602	Hydrophilic surface: 110.905

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02450163
NCID-ZINC05217899