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MMsINC code: MMs03398131

Type: Neutral
Formula: C₂₃H₂₉NO₅

SMILES:

O(c1ccc(cc1C(CC)(C)C)C(CC)(C)C)c1ccc([N+](=O)[O-])cc1C(O)=O

InChI:

InChI=1/C23H29NO5/c1-7-22(3,4)15-9-11-20(18(13-15)23(5,6)8-2)29-19-12-10-16(24(27)28)14-17(19)21(25)26/h9-14H,7-8H2,1-6H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.072 kcal/mol

Physical Properties
Molecular Weight: 399.487 g/mol	logS: -8.68337	SlogP: 6.4605	Reactive groups: 0

Topological Properties
Globularity: 0.171437	Sterimol/B1: 2.57133	Sterimol/B2: 4.28591	Sterimol/B3: 5.24592
Sterimol/B4: 9.67193	Sterimol/L: 15.154

Surface and Volume Properties
Accessible surface: 646.033	Positive charged surface: 373.544	Negative charged surface: 272.489	Volume: 392.75
Hydrophobic surface: 389.993	Hydrophilic surface: 256.04

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: 1

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Ions/Tautomers related molecules

MMs03398132
PUBCHEM-ZINC05818960