MMsINC Database Search


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MMsINC code: MMs02703394

Type: Neutral
Formula: C₂₂H₁₈O₃

SMILES:

O(C(=O)c1ccccc1-c1ccccc1)C(C(=O)c1ccccc1)C

InChI:

InChI=1/C22H18O3/c1-16(21(23)18-12-6-3-7-13-18)25-22(24)20-15-9-8-14-19(20)17-10-4-2-5-11-17/h2-16H,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.808 kcal/mol

Physical Properties
Molecular Weight: 330.383 g/mol	logS: -6.61945	SlogP: 4.7818	Reactive groups: 0

Topological Properties
Globularity: 0.0725741	Sterimol/B1: 2.11957	Sterimol/B2: 5.58003	Sterimol/B3: 6.02165
Sterimol/B4: 6.12813	Sterimol/L: 15.6852

Surface and Volume Properties
Accessible surface: 593.28	Positive charged surface: 323.323	Negative charged surface: 267.731	Volume: 329.625
Hydrophobic surface: 529.243	Hydrophilic surface: 64.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.