MMsINC Database Search


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MMsINC code: MMs01642930

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O1CCC(OC(=O)c2cccc(C)c2C)C1=O

InChI:

InChI=1/C13H14O4/c1-8-4-3-5-10(9(8)2)12(14)17-11-6-7-16-13(11)15/h3-5,11H,6-7H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5565 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -3.47323	SlogP: 1.77574	Reactive groups: 0

Topological Properties
Globularity: 0.04396	Sterimol/B1: 3.2926	Sterimol/B2: 3.32813	Sterimol/B3: 3.58815
Sterimol/B4: 5.46584	Sterimol/L: 13.9993

Surface and Volume Properties
Accessible surface: 443.6	Positive charged surface: 278.524	Negative charged surface: 165.076	Volume: 222.625
Hydrophobic surface: 359.801	Hydrophilic surface: 83.799

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.