MMsINC Database Search


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MMsINC code: MMs02179623

Type: Neutral
Formula: C₁₄H₂₄O₃

SMILES:

O(C(=O)CC)CC(=O)C1(CCC(C)C1(C)C)C

InChI:

InChI=1/C14H24O3/c1-6-12(16)17-9-11(15)14(5)8-7-10(2)13(14,3)4/h10H,6-9H2,1-5H3/t10-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3398 kcal/mol

Physical Properties
Molecular Weight: 240.343 g/mol	logS: -3.62592	SlogP: 2.9711	Reactive groups: 1

Topological Properties
Globularity: 0.145118	Sterimol/B1: 3.6601	Sterimol/B2: 3.81984	Sterimol/B3: 4.24052
Sterimol/B4: 4.88005	Sterimol/L: 14.3277

Surface and Volume Properties
Accessible surface: 471.979	Positive charged surface: 322.921	Negative charged surface: 149.057	Volume: 252.625
Hydrophobic surface: 330.999	Hydrophilic surface: 140.98

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.