MMsINC Database Search


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MMsINC code: MMs02240704

Type: Neutral
Formula: C₁₆H₂₄O₃

SMILES:

O(CC(OC(=O)CC)C)c1ccccc1C(CC)C

InChI:

InChI=1/C16H24O3/c1-5-12(3)14-9-7-8-10-15(14)18-11-13(4)19-16(17)6-2/h7-10,12-13H,5-6,11H2,1-4H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3807 kcal/mol

Physical Properties
Molecular Weight: 264.365 g/mol	logS: -4.0859	SlogP: 3.9206	Reactive groups: 1

Topological Properties
Globularity: 0.147347	Sterimol/B1: 2.00862	Sterimol/B2: 3.59224	Sterimol/B3: 4.79561
Sterimol/B4: 8.84081	Sterimol/L: 14.3009

Surface and Volume Properties
Accessible surface: 554.263	Positive charged surface: 372.027	Negative charged surface: 182.236	Volume: 286.375
Hydrophobic surface: 438.325	Hydrophilic surface: 115.938

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