MMsINC Database Search


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MMsINC code: MMs00758060

Type: Neutral
Formula: C₁₄H₂₄O₃

SMILES:

OC1CC(CCCCC)C(C(OC)=O)C(=C1)C

InChI:

InChI=1/C14H24O3/c1-4-5-6-7-11-9-12(15)8-10(2)13(11)14(16)17-3/h8,11-13,15H,4-7,9H2,1-3H3/t11-,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4509 kcal/mol

Physical Properties
Molecular Weight: 240.343 g/mol	logS: -3.51735	SlogP: 2.683	Reactive groups: 0

Topological Properties
Globularity: 0.0685026	Sterimol/B1: 3.03113	Sterimol/B2: 3.42263	Sterimol/B3: 4.86057
Sterimol/B4: 5.93859	Sterimol/L: 14.625

Surface and Volume Properties
Accessible surface: 502.55	Positive charged surface: 392.93	Negative charged surface: 109.62	Volume: 256.875
Hydrophobic surface: 397.607	Hydrophilic surface: 104.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.