MMsINC Database Search


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MMsINC code: MMs02698053

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(Cc1ccc(cc1)C(OCC)=O)c1ccc(cc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2019 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.22437	SlogP: 3.9113	Reactive groups: 0

Topological Properties
Globularity: 0.0378264	Sterimol/B1: 2.42097	Sterimol/B2: 2.67884	Sterimol/B3: 4.30016
Sterimol/B4: 5.31331	Sterimol/L: 20.5009

Surface and Volume Properties
Accessible surface: 588.782	Positive charged surface: 348.609	Negative charged surface: 240.173	Volume: 293.625
Hydrophobic surface: 477.751	Hydrophilic surface: 111.031

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.