MMsINC Database Search


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MMsINC code: MMs02178349

Type: Neutral
Formula: C₁₄H₂₂O₃

SMILES:

O(C)c1ccc(cc1)C(O)(C(O)CCC)CC

InChI:

InChI=1/C14H22O3/c1-4-6-13(15)14(16,5-2)11-7-9-12(17-3)10-8-11/h7-10,13,15-16H,4-6H2,1-3H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.035 kcal/mol

Physical Properties
Molecular Weight: 238.327 g/mol	logS: -2.57692	SlogP: 2.7653	Reactive groups: 0

Topological Properties
Globularity: 0.0965187	Sterimol/B1: 2.85497	Sterimol/B2: 3.34313	Sterimol/B3: 3.56928
Sterimol/B4: 6.30343	Sterimol/L: 15.1506

Surface and Volume Properties
Accessible surface: 479.064	Positive charged surface: 352.929	Negative charged surface: 126.135	Volume: 253.5
Hydrophobic surface: 375.04	Hydrophilic surface: 104.024

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.