MMsINC Database Search


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MMsINC code: MMs02277272

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O(C)c1cc(ccc1)C(C(CO)CO)c1ccccc1

InChI:

InChI=1/C17H20O3/c1-20-16-9-5-8-14(10-16)17(15(11-18)12-19)13-6-3-2-4-7-13/h2-10,15,17-19H,11-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6327 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -2.784	SlogP: 2.4279	Reactive groups: 0

Topological Properties
Globularity: 0.227267	Sterimol/B1: 2.40655	Sterimol/B2: 3.86407	Sterimol/B3: 5.56588
Sterimol/B4: 6.44807	Sterimol/L: 12.2373

Surface and Volume Properties
Accessible surface: 499.869	Positive charged surface: 378.186	Negative charged surface: 121.683	Volume: 276.5
Hydrophobic surface: 427.948	Hydrophilic surface: 71.921

Pharmacophoric Properties
Hydrogen bond donors: 2	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.