MMsINC Database Search


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MMsINC code: MMs00452166

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C)c1ccccc1C(=O)CCCC(OCC)=O

InChI:

InChI=1/C14H18O4/c1-3-18-14(16)10-6-8-12(15)11-7-4-5-9-13(11)17-2/h4-5,7,9H,3,6,8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3397 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.44116	SlogP: 2.6113	Reactive groups: 1

Topological Properties
Globularity: 0.0132132	Sterimol/B1: 2.37741	Sterimol/B2: 2.38284	Sterimol/B3: 4.76364
Sterimol/B4: 5.21525	Sterimol/L: 17.2472

Surface and Volume Properties
Accessible surface: 519.947	Positive charged surface: 371.685	Negative charged surface: 148.262	Volume: 252
Hydrophobic surface: 427.761	Hydrophilic surface: 92.186

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.