MMsINC Database Search


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MMsINC code: MMs00745582

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(CCCCOc1c2ncccc2ccc1)c1c(OC)cccc1OC

InChI:

InChI=1/C21H23NO4/c1-23-18-11-6-12-19(24-2)21(18)26-15-4-3-14-25-17-10-5-8-16-9-7-13-22-20(16)17/h5-13H,3-4,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.207 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.37282	SlogP: 4.49	Reactive groups: 0

Topological Properties
Globularity: 0.0657978	Sterimol/B1: 2.35029	Sterimol/B2: 4.75848	Sterimol/B3: 5.23178
Sterimol/B4: 9.50869	Sterimol/L: 19.5561

Surface and Volume Properties
Accessible surface: 676.068	Positive charged surface: 501.892	Negative charged surface: 168.207	Volume: 350.25
Hydrophobic surface: 635.398	Hydrophilic surface: 40.67

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.