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MMsINC code: MMs03130366

Type: Ionized
Formula: C₂₁H₂₈NO₅+

SMILES:

O(C)c1cc(cc(OC)c1O)CCC1[NH+](CCc2c1cc(O)c(OC)c2)C

InChI:

InChI=1/C21H27NO5/c1-22-8-7-14-11-18(25-2)17(23)12-15(14)16(22)6-5-13-9-19(26-3)21(24)20(10-13)27-4/h9-12,16,23-24H,5-8H2,1-4H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3732 kcal/mol

Physical Properties
Molecular Weight: 374.457 g/mol	logS: -2.87419	SlogP: 1.96374	Reactive groups: 0

Topological Properties
Globularity: 0.0790388	Sterimol/B1: 2.40186	Sterimol/B2: 2.62045	Sterimol/B3: 4.76788
Sterimol/B4: 10.595	Sterimol/L: 16.2612

Surface and Volume Properties
Accessible surface: 655.699	Positive charged surface: 540.46	Negative charged surface: 115.239	Volume: 373.625
Hydrophobic surface: 526.042	Hydrophilic surface: 129.657

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs03130365
PUBCHEM-ZINC04532728