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MMsINC code: MMs03468911

Type: Neutral
Formula: C₂₃H₂₉NO₅

SMILES:

O(c1ccc(cc1CCCCC)CCCCC)c1ccc([N+](=O)[O-])cc1C(O)=O

InChI:

InChI=1/C23H29NO5/c1-3-5-7-9-17-11-13-21(18(15-17)10-8-6-4-2)29-22-14-12-19(24(27)28)16-20(22)23(25)26/h11-16H,3-10H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0004 kcal/mol

Physical Properties
Molecular Weight: 399.487 g/mol	logS: -8.68337	SlogP: 6.55064	Reactive groups: 0

Topological Properties
Globularity: 0.102474	Sterimol/B1: 3.46024	Sterimol/B2: 5.53697	Sterimol/B3: 6.71613
Sterimol/B4: 7.39045	Sterimol/L: 17.7464

Surface and Volume Properties
Accessible surface: 722.431	Positive charged surface: 456.917	Negative charged surface: 265.514	Volume: 398.25
Hydrophobic surface: 514.088	Hydrophilic surface: 208.343

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03468912
PUBCHEM-ZINC05973387