MMsINC Database Search


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MMsINC code: MMs02368244

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O1C(C(OCc2ccccc2)=O)C(OC1(C)C)C

InChI:

InChI=1/C14H18O4/c1-10-12(18-14(2,3)17-10)13(15)16-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2554 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -3.23832	SlogP: 2.5362	Reactive groups: 0

Topological Properties
Globularity: 0.0946134	Sterimol/B1: 2.44104	Sterimol/B2: 2.97739	Sterimol/B3: 4.1292
Sterimol/B4: 5.9867	Sterimol/L: 15.2215

Surface and Volume Properties
Accessible surface: 501.072	Positive charged surface: 314.228	Negative charged surface: 186.844	Volume: 249.5
Hydrophobic surface: 380.947	Hydrophilic surface: 120.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.