MMsINC Database Search


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MMsINC code: MMs03400464

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.275 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -4.88362	SlogP: 3.8745	Reactive groups: 0

Topological Properties
Globularity: 0.0174674	Sterimol/B1: 2.52593	Sterimol/B2: 2.98117	Sterimol/B3: 3.06392
Sterimol/B4: 6.82174	Sterimol/L: 18.6102

Surface and Volume Properties
Accessible surface: 557.958	Positive charged surface: 338.911	Negative charged surface: 219.047	Volume: 285.625
Hydrophobic surface: 460.375	Hydrophilic surface: 97.583

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.