MMsINC Database Search


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MMsINC code: MMs02693785

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(C(=O)COc1ccc(cc1)C)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C18H18O4/c1-3-17(19)14-6-10-16(11-7-14)22-18(20)12-21-15-8-4-13(2)5-9-15/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.77 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.56372	SlogP: 3.57212	Reactive groups: 0

Topological Properties
Globularity: 0.0251758	Sterimol/B1: 2.66568	Sterimol/B2: 3.32261	Sterimol/B3: 3.99102
Sterimol/B4: 4.05127	Sterimol/L: 20.5991

Surface and Volume Properties
Accessible surface: 584.049	Positive charged surface: 350.808	Negative charged surface: 233.241	Volume: 292.5
Hydrophobic surface: 484.897	Hydrophilic surface: 99.152

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: no related molecules available.