MMsINC Database Search


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MMsINC code: MMs02694340

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(CC(Oc1ccc(cc1)C(=O)CC)=O)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9097 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.25027	SlogP: 3.57212	Reactive groups: 0

Topological Properties
Globularity: 0.0315745	Sterimol/B1: 2.84638	Sterimol/B2: 3.96982	Sterimol/B3: 4.1171
Sterimol/B4: 4.66271	Sterimol/L: 19.6538

Surface and Volume Properties
Accessible surface: 580.762	Positive charged surface: 347.421	Negative charged surface: 233.341	Volume: 293.375
Hydrophobic surface: 488.106	Hydrophilic surface: 92.656

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.