MMsINC Database Search


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MMsINC code: MMs02245123

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(C(C(OC(=O)C)c1ccccc1)c1ccccc1)C(=O)C

InChI:

InChI=1/C18H18O4/c1-13(19)21-17(15-9-5-3-6-10-15)18(22-14(2)20)16-11-7-4-8-12-16/h3-12,17-18H,1-2H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7445 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -3.9574	SlogP: 3.7862	Reactive groups: 0

Topological Properties
Globularity: 0.251303	Sterimol/B1: 2.30499	Sterimol/B2: 2.3584	Sterimol/B3: 5.67075
Sterimol/B4: 7.9203	Sterimol/L: 14.0889

Surface and Volume Properties
Accessible surface: 516.488	Positive charged surface: 309.003	Negative charged surface: 207.485	Volume: 290.625
Hydrophobic surface: 471.454	Hydrophilic surface: 45.034

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

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.