MMsINC Database Search


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MMsINC code: MMs02865034

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

O(C(=O)CC(O)(CCCC)c1ccccc1)CC

InChI:

InChI=1/C15H22O3/c1-3-5-11-15(17,12-14(16)18-4-2)13-9-7-6-8-10-13/h6-10,17H,3-5,11-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6557 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -3.33262	SlogP: 3.3291	Reactive groups: 1

Topological Properties
Globularity: 0.118185	Sterimol/B1: 2.43158	Sterimol/B2: 3.76619	Sterimol/B3: 3.83004
Sterimol/B4: 8.64626	Sterimol/L: 14.0669

Surface and Volume Properties
Accessible surface: 524.178	Positive charged surface: 364.989	Negative charged surface: 159.189	Volume: 265
Hydrophobic surface: 429.973	Hydrophilic surface: 94.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.