MMsINC Database Search


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MMsINC code: MMs00705225

Type: Neutral
Formula: C₂₁H₂₂O₄

SMILES:

O1c2c(ccc(OCc3ccc(OC)cc3)c2)C(=CC1=O)CCCC

InChI:

InChI=1/C21H22O4/c1-3-4-5-16-12-21(22)25-20-13-18(10-11-19(16)20)24-14-15-6-8-17(23-2)9-7-15/h6-13H,3-5,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.374 kcal/mol

Physical Properties
Molecular Weight: 338.403 g/mol	logS: -6.51572	SlogP: 5.0332	Reactive groups: 0

Topological Properties
Globularity: 0.0435434	Sterimol/B1: 2.26024	Sterimol/B2: 2.61384	Sterimol/B3: 4.62175
Sterimol/B4: 9.17667	Sterimol/L: 19.3461

Surface and Volume Properties
Accessible surface: 631.969	Positive charged surface: 412.391	Negative charged surface: 219.578	Volume: 337.75
Hydrophobic surface: 522.773	Hydrophilic surface: 109.196

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.