MMsINC Database Search


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MMsINC code: MMs00717596

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

O1c2c(cc(CC)c(OCCCC)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C21H22O3/c1-3-5-11-23-19-14-20-18(12-15(19)4-2)17(13-21(22)24-20)16-9-7-6-8-10-16/h6-10,12-14H,3-5,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6618 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -6.31876	SlogP: 4.59586	Reactive groups: 0

Topological Properties
Globularity: 0.0400747	Sterimol/B1: 3.31226	Sterimol/B2: 3.44312	Sterimol/B3: 5.69734
Sterimol/B4: 6.47249	Sterimol/L: 18.1093

Surface and Volume Properties
Accessible surface: 608.018	Positive charged surface: 387.254	Negative charged surface: 220.764	Volume: 331.375
Hydrophobic surface: 497.809	Hydrophilic surface: 110.209

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.