MMsINC Database Search


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MMsINC code: MMs00883247

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O(Cc1ccccc1)CC(O)C(O)COCc1ccccc1

InChI:

InChI=1/C18H22O4/c19-17(13-21-11-15-7-3-1-4-8-15)18(20)14-22-12-16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.798 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -3.00654	SlogP: 2.6746	Reactive groups: 0

Topological Properties
Globularity: 0.0339099	Sterimol/B1: 2.6511	Sterimol/B2: 3.59085	Sterimol/B3: 3.83397
Sterimol/B4: 4.17367	Sterimol/L: 20.6163

Surface and Volume Properties
Accessible surface: 620.609	Positive charged surface: 392.842	Negative charged surface: 227.767	Volume: 305.625
Hydrophobic surface: 528.638	Hydrophilic surface: 91.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.