MMsINC Database Search


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MMsINC code: MMs02430312

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O1C2C(OC(OC)CC2)COC1c1ccccc1

InChI:

InChI=1/C14H18O4/c1-15-13-8-7-11-12(17-13)9-16-14(18-11)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3/t11-,12-,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1126 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.39168	SlogP: 2.3476	Reactive groups: 0

Topological Properties
Globularity: 0.08482	Sterimol/B1: 2.40142	Sterimol/B2: 3.42945	Sterimol/B3: 3.79753
Sterimol/B4: 5.9822	Sterimol/L: 14.0509

Surface and Volume Properties
Accessible surface: 458.131	Positive charged surface: 330.794	Negative charged surface: 127.336	Volume: 238.375
Hydrophobic surface: 422.773	Hydrophilic surface: 35.358

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

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.