MMsINC Database Search


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MMsINC code: MMs02429760

Type: Neutral
Formula: C₁₃H₁₈O₄

SMILES:

O(C)C1=CC(=O)C2C(CCCC2)C1C(OC)=O

InChI:

InChI=1/C13H18O4/c1-16-11-7-10(14)8-5-3-4-6-9(8)12(11)13(15)17-2/h7-9,12H,3-6H2,1-2H3/t8-,9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0134 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.55669	SlogP: 1.695	Reactive groups: 1

Topological Properties
Globularity: 0.193583	Sterimol/B1: 2.46676	Sterimol/B2: 3.14338	Sterimol/B3: 4.24014
Sterimol/B4: 7.424	Sterimol/L: 12.1102

Surface and Volume Properties
Accessible surface: 445.651	Positive charged surface: 352.784	Negative charged surface: 92.8669	Volume: 228.5
Hydrophobic surface: 382.53	Hydrophilic surface: 63.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.