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MMsINC code: MMs03070431

Type: Ionized
Formula: C₂₂H₂₄NO₅-

SMILES:

O(C)c1cc(ccc1OC)-c1[nH]c2c(cc(OCCCC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C22H25NO5/c1-4-5-10-28-15-7-8-18-16(12-15)17(13-21(24)25)22(23-18)14-6-9-19(26-2)20(11-14)27-3/h6-9,11-12,23H,4-5,10,13H2,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4084 kcal/mol

Physical Properties
Molecular Weight: 382.436 g/mol	logS: -5.55662	SlogP: 3.32337	Reactive groups: 0

Topological Properties
Globularity: 0.028178	Sterimol/B1: 3.32372	Sterimol/B2: 3.49787	Sterimol/B3: 5.31915
Sterimol/B4: 5.66855	Sterimol/L: 22.0641

Surface and Volume Properties
Accessible surface: 690.341	Positive charged surface: 484.142	Negative charged surface: 202.468	Volume: 373.75
Hydrophobic surface: 554.527	Hydrophilic surface: 135.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03070430
PUBCHEM-ZINC03752762