MMsINC Database Search


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MMsINC code: MMs01738470

Type: Neutral
Formula: C₁₄H₂₀O₄

SMILES:

O(C)c1cc(C2(O)CCCC2)c(cc1OC)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6992 kcal/mol

Physical Properties
Molecular Weight: 252.31 g/mol	logS: -1.9836	SlogP: 2.5356	Reactive groups: 0

Topological Properties
Globularity: 0.0978599	Sterimol/B1: 3.20166	Sterimol/B2: 4.09268	Sterimol/B3: 5.10971
Sterimol/B4: 6.80907	Sterimol/L: 13.1117

Surface and Volume Properties
Accessible surface: 472.448	Positive charged surface: 384.509	Negative charged surface: 87.9383	Volume: 247.625
Hydrophobic surface: 369.648	Hydrophilic surface: 102.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.