MMsINC Database Search


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MMsINC code: MMs02208587

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C(=O)c1cc(C)c(cc1)C)C(C(OCC)=O)C

InChI:

InChI=1/C14H18O4/c1-5-17-13(15)11(4)18-14(16)12-7-6-9(2)10(3)8-12/h6-8,11H,5H2,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9328 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -3.77704	SlogP: 2.41184	Reactive groups: 0

Topological Properties
Globularity: 0.0423013	Sterimol/B1: 2.33801	Sterimol/B2: 3.73221	Sterimol/B3: 4.09445
Sterimol/B4: 4.57422	Sterimol/L: 16.6342

Surface and Volume Properties
Accessible surface: 520.492	Positive charged surface: 330.388	Negative charged surface: 190.104	Volume: 251
Hydrophobic surface: 408.608	Hydrophilic surface: 111.884

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.