MMsINC Database Search


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MMsINC code: MMs02326180

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O1CCCC1COC(=O)c1ccccc1O

InChI:

InChI=1/C12H14O4/c13-11-6-2-1-5-10(11)12(14)16-8-9-4-3-7-15-9/h1-2,5-6,9,13H,3-4,7-8H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2457 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.09968	SlogP: 1.728	Reactive groups: 0

Topological Properties
Globularity: 0.0404826	Sterimol/B1: 2.55773	Sterimol/B2: 2.95998	Sterimol/B3: 3.47116
Sterimol/B4: 5.88435	Sterimol/L: 14.4933

Surface and Volume Properties
Accessible surface: 448.455	Positive charged surface: 308.101	Negative charged surface: 140.354	Volume: 211.625
Hydrophobic surface: 363.698	Hydrophilic surface: 84.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.