MMsINC Database Search


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MMsINC code: MMs02828154

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O(CC(O)C)c1c2c(cccc2)c(cc1)C(=O)COC

InChI:

InChI=1/C16H18O4/c1-11(17)9-20-16-8-7-13(15(18)10-19-2)12-5-3-4-6-14(12)16/h3-8,11,17H,9-10H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.028 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -3.88536	SlogP: 2.4285	Reactive groups: 0

Topological Properties
Globularity: 0.0300169	Sterimol/B1: 2.40659	Sterimol/B2: 3.30188	Sterimol/B3: 4.1883
Sterimol/B4: 7.04219	Sterimol/L: 16.3756

Surface and Volume Properties
Accessible surface: 513.609	Positive charged surface: 350.333	Negative charged surface: 154.013	Volume: 269.625
Hydrophobic surface: 406.387	Hydrophilic surface: 107.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.