MMsINC Database Search


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MMsINC code: MMs03728208

Type: Neutral
Formula: C₁₄H₂₀O₄

SMILES:

O1CCOC12CCC(C1=CC(=O)C(O)CC12C)C

InChI:

InChI=1/C14H20O4/c1-9-3-4-14(17-5-6-18-14)13(2)8-12(16)11(15)7-10(9)13/h7,9,12,16H,3-6,8H2,1-2H3/t9-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2808 kcal/mol

Physical Properties
Molecular Weight: 252.31 g/mol	logS: -2.29667	SlogP: 1.4258	Reactive groups: 1

Topological Properties
Globularity: 0.313716	Sterimol/B1: 2.52614	Sterimol/B2: 3.45654	Sterimol/B3: 4.33545
Sterimol/B4: 7.54916	Sterimol/L: 10.4934

Surface and Volume Properties
Accessible surface: 431.409	Positive charged surface: 320.75	Negative charged surface: 110.659	Volume: 239.75
Hydrophobic surface: 308.443	Hydrophilic surface: 122.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.