MMsINC Database Search


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MMsINC code: MMs02178342

Type: Neutral
Formula: C₁₃H₂₄O₃

SMILES:

O(C)C1CCC(CC1)C(CC)C(OCC)=O

InChI:

InChI=1/C13H24O3/c1-4-12(13(14)16-5-2)10-6-8-11(15-3)9-7-10/h10-12H,4-9H2,1-3H3/t10-,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7941 kcal/mol

Physical Properties
Molecular Weight: 228.332 g/mol	logS: -2.09972	SlogP: 2.7809	Reactive groups: 0

Topological Properties
Globularity: 0.0925854	Sterimol/B1: 2.4765	Sterimol/B2: 3.2684	Sterimol/B3: 4.1304
Sterimol/B4: 6.20441	Sterimol/L: 14.5262

Surface and Volume Properties
Accessible surface: 473.295	Positive charged surface: 384.628	Negative charged surface: 88.6667	Volume: 244.625
Hydrophobic surface: 408.328	Hydrophilic surface: 64.967

Pharmacophoric Properties
Hydrogen bond donors: 0	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.