MMsINC Database Search


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MMsINC code: MMs00780364

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

O1c2c(ccc(OCc3ccccc3)c2C)C(=CC1=O)CCCC

InChI:

InChI=1/C21H22O3/c1-3-4-10-17-13-20(22)24-21-15(2)19(12-11-18(17)21)23-14-16-8-6-5-7-9-16/h5-9,11-13H,3-4,10,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0659 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -6.62581	SlogP: 5.33302	Reactive groups: 0

Topological Properties
Globularity: 0.0533373	Sterimol/B1: 2.27707	Sterimol/B2: 2.77232	Sterimol/B3: 4.53608
Sterimol/B4: 9.04848	Sterimol/L: 17.5975

Surface and Volume Properties
Accessible surface: 610.377	Positive charged surface: 381.998	Negative charged surface: 228.38	Volume: 327
Hydrophobic surface: 522.956	Hydrophilic surface: 87.421

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.