MMsINC Database Search


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MMsINC code: MMs01871275

Type: Neutral
Formula: C₁₄H₂₂O₃

SMILES:

O=C1CC(CCCCC)C(C(OC)=O)C(=C1)C

InChI:

InChI=1/C14H22O3/c1-4-5-6-7-11-9-12(15)8-10(2)13(11)14(16)17-3/h8,11,13H,4-7,9H2,1-3H3/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3933 kcal/mol

Physical Properties
Molecular Weight: 238.327 g/mol	logS: -3.73139	SlogP: 2.8912	Reactive groups: 1

Topological Properties
Globularity: 0.0507299	Sterimol/B1: 2.93439	Sterimol/B2: 3.09609	Sterimol/B3: 4.59118
Sterimol/B4: 6.53017	Sterimol/L: 14.5967

Surface and Volume Properties
Accessible surface: 492.536	Positive charged surface: 356.685	Negative charged surface: 135.851	Volume: 252.25
Hydrophobic surface: 397.068	Hydrophilic surface: 95.468

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.