MMsINC Database Search


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MMsINC code: MMs02981102

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(C(=O)CC)c1ccc(cc1OC)CCC

InChI:

InChI=1/C13H18O3/c1-4-6-10-7-8-11(12(9-10)15-3)16-13(14)5-2/h7-9H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.539 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -3.49491	SlogP: 2.96307	Reactive groups: 0

Topological Properties
Globularity: 0.0902792	Sterimol/B1: 2.52087	Sterimol/B2: 3.47146	Sterimol/B3: 4.38302
Sterimol/B4: 5.9042	Sterimol/L: 14.8486

Surface and Volume Properties
Accessible surface: 482.197	Positive charged surface: 347.979	Negative charged surface: 134.218	Volume: 233
Hydrophobic surface: 402.471	Hydrophilic surface: 79.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.