MMsINC Database Search


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MMsINC code: MMs02233989

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O1CC1COc1ccccc1OCC1OC1

InChI:

InChI=1/C12H14O4/c1-2-4-12(16-8-10-6-14-10)11(3-1)15-7-9-5-13-9/h1-4,9-10H,5-8H2/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1007 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.0686	SlogP: 1.2418	Reactive groups: 1

Topological Properties
Globularity: 0.0218588	Sterimol/B1: 2.42077	Sterimol/B2: 2.92829	Sterimol/B3: 2.93518
Sterimol/B4: 7.39499	Sterimol/L: 13.9795

Surface and Volume Properties
Accessible surface: 470.577	Positive charged surface: 262.532	Negative charged surface: 208.045	Volume: 216.875
Hydrophobic surface: 400.154	Hydrophilic surface: 70.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.