MMsINC Database Search


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MMsINC code: MMs02251946

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

O(CCCC)c1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C15H22O3/c1-3-5-11-17-14-9-7-13(8-10-14)15(16)18-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4133 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -3.90539	SlogP: 3.8224	Reactive groups: 0

Topological Properties
Globularity: 0.0122796	Sterimol/B1: 2.37553	Sterimol/B2: 2.37564	Sterimol/B3: 2.64541
Sterimol/B4: 6.4164	Sterimol/L: 19.4113

Surface and Volume Properties
Accessible surface: 558.036	Positive charged surface: 399.077	Negative charged surface: 158.959	Volume: 267.5
Hydrophobic surface: 469.212	Hydrophilic surface: 88.824

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.