MMsINC Database Search


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MMsINC code: MMs00592464

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(CC(OCc1ccccc1)=O)c1ccccc1OCC

InChI:

InChI=1/C17H18O4/c1-2-19-15-10-6-7-11-16(15)20-13-17(18)21-12-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0976 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.98892	SlogP: 3.4739	Reactive groups: 1

Topological Properties
Globularity: 0.0357331	Sterimol/B1: 1.969	Sterimol/B2: 3.61613	Sterimol/B3: 3.61941
Sterimol/B4: 8.61876	Sterimol/L: 17.529

Surface and Volume Properties
Accessible surface: 580.847	Positive charged surface: 360.859	Negative charged surface: 219.988	Volume: 282.375
Hydrophobic surface: 497.626	Hydrophilic surface: 83.221

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.