MMsINC Database Search


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MMsINC code: MMs02177328

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C)c1cc(OCc2ccccc2)ccc1C(=O)CC

InChI:

InChI=1/C17H18O3/c1-3-16(18)15-10-9-14(11-17(15)19-2)20-12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3433 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.76758	SlogP: 4.1333	Reactive groups: 0

Topological Properties
Globularity: 0.0462762	Sterimol/B1: 2.46973	Sterimol/B2: 3.61776	Sterimol/B3: 3.61858
Sterimol/B4: 7.25913	Sterimol/L: 17.1796

Surface and Volume Properties
Accessible surface: 540.779	Positive charged surface: 358.846	Negative charged surface: 181.933	Volume: 276.5
Hydrophobic surface: 480.167	Hydrophilic surface: 60.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.