MMsINC Database Search


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MMsINC code: MMs02190822

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(C(=O)c1ccc(cc1)CCC)c1cc(ccc1OC)C=O

InChI:

InChI=1/C18H18O4/c1-3-4-13-5-8-15(9-6-13)18(20)22-17-11-14(12-19)7-10-16(17)21-2/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7508 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -5.05979	SlogP: 3.67937	Reactive groups: 1

Topological Properties
Globularity: 0.0420272	Sterimol/B1: 3.38514	Sterimol/B2: 4.06456	Sterimol/B3: 4.91089
Sterimol/B4: 6.1441	Sterimol/L: 17.2177

Surface and Volume Properties
Accessible surface: 580.37	Positive charged surface: 379.854	Negative charged surface: 200.515	Volume: 295
Hydrophobic surface: 460.293	Hydrophilic surface: 120.077

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.