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MMsINC code: MMs02777368

Type: Ionized
Formula: C₂₃H₂₂NO₅-

SMILES:

O(C)c1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C23H23NO5/c1-3-29-23(27)17-4-8-18(9-5-17)24-19(11-15-22(25)26)10-14-21(24)16-6-12-20(28-2)13-7-16/h4-10,12-14H,3,11,15H2,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1493 kcal/mol

Physical Properties
Molecular Weight: 392.431 g/mol	logS: -5.02663	SlogP: 3.01207	Reactive groups: 0

Topological Properties
Globularity: 0.0933169	Sterimol/B1: 2.8343	Sterimol/B2: 3.26524	Sterimol/B3: 4.32356
Sterimol/B4: 11.2341	Sterimol/L: 16.4726

Surface and Volume Properties
Accessible surface: 682.533	Positive charged surface: 432.908	Negative charged surface: 249.625	Volume: 383
Hydrophobic surface: 512.71	Hydrophilic surface: 169.823

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02777367
PUBCHEM-ZINC01137691