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MMsINC code: MMs03068436

Type: Ionized
Formula: C₂₁H₂₂NO₅-

SMILES:

O(CC)c1ccc(cc1OC)-c1[nH]c2c(cc(OCC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C21H23NO5/c1-4-26-14-7-8-17-15(11-14)16(12-20(23)24)21(22-17)13-6-9-18(27-5-2)19(10-13)25-3/h6-11,22H,4-5,12H2,1-3H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6981 kcal/mol

Physical Properties
Molecular Weight: 368.409 g/mol	logS: -5.16684	SlogP: 2.93327	Reactive groups: 0

Topological Properties
Globularity: 0.0342365	Sterimol/B1: 3.42617	Sterimol/B2: 3.45538	Sterimol/B3: 5.18975
Sterimol/B4: 5.94498	Sterimol/L: 20.5815

Surface and Volume Properties
Accessible surface: 663.884	Positive charged surface: 445.23	Negative charged surface: 214.08	Volume: 354.5
Hydrophobic surface: 507.176	Hydrophilic surface: 156.708

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

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Parent related molecule:

MMs03068435
PUBCHEM-ZINC03746383