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MMsINC code: MMs03070430

Type: Neutral
Formula: C₂₂H₂₅NO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.979 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -5.29617	SlogP: 4.65807	Reactive groups: 0

Topological Properties
Globularity: 0.0225133	Sterimol/B1: 3.04523	Sterimol/B2: 3.30147	Sterimol/B3: 6.00004
Sterimol/B4: 6.07654	Sterimol/L: 21.8409

Surface and Volume Properties
Accessible surface: 689.84	Positive charged surface: 493.764	Negative charged surface: 192.528	Volume: 373.75
Hydrophobic surface: 541.21	Hydrophilic surface: 148.63

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03070431
PUBCHEM-ZINC03752762