MMsINC Database Search


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MMsINC code: MMs00629996

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O(C(=O)c1ccc(cc1)C)CC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C18H18O3/c1-3-14-6-10-15(11-7-14)17(19)12-21-18(20)16-8-4-13(2)5-9-16/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6971 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -5.32892	SlogP: 3.59709	Reactive groups: 0

Topological Properties
Globularity: 0.0122972	Sterimol/B1: 2.02572	Sterimol/B2: 3.55912	Sterimol/B3: 3.82135
Sterimol/B4: 4.30438	Sterimol/L: 19.7083

Surface and Volume Properties
Accessible surface: 561.517	Positive charged surface: 328.921	Negative charged surface: 232.595	Volume: 287.625
Hydrophobic surface: 464.3	Hydrophilic surface: 97.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.