MMsINC Database Search


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MMsINC code: MMs02673155

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O(C)c1c(cccc1OC)CCC(OCC)=O

InChI:

InChI=1/C13H18O4/c1-4-17-12(14)9-8-10-6-5-7-11(15-2)13(10)16-3/h5-7H,4,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5004 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.13797	SlogP: 2.19947	Reactive groups: 1

Topological Properties
Globularity: 0.079742	Sterimol/B1: 2.34908	Sterimol/B2: 4.54052	Sterimol/B3: 4.75274
Sterimol/B4: 4.9283	Sterimol/L: 15.812

Surface and Volume Properties
Accessible surface: 494.49	Positive charged surface: 376.293	Negative charged surface: 118.197	Volume: 241.5
Hydrophobic surface: 419.457	Hydrophilic surface: 75.033

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.