MMsINC Database Search


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MMsINC code: MMs02369900

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(C(=O)C)C1CCCC2=CC(=O)CCC12C

InChI:

InChI=1/C13H18O3/c1-9(14)16-12-5-3-4-10-8-11(15)6-7-13(10,12)2/h8,12H,3-7H2,1-2H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0011 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -1.79136	SlogP: 2.3976	Reactive groups: 1

Topological Properties
Globularity: 0.389196	Sterimol/B1: 3.09484	Sterimol/B2: 3.51593	Sterimol/B3: 4.69456
Sterimol/B4: 6.20647	Sterimol/L: 10.8131

Surface and Volume Properties
Accessible surface: 423.881	Positive charged surface: 266.925	Negative charged surface: 156.956	Volume: 222.625
Hydrophobic surface: 329.081	Hydrophilic surface: 94.8

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.