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NCID-ZINC04720802

MMsINC code: MMs02396692

Type: Ionized
Formula: C₂₄H₂₈NO₅+

SMILES:

O=C1C(C(OCC)=O)C([NH+](C)C(C1C(OCC)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H27NO5/c1-4-29-23(27)18-20(16-12-8-6-9-13-16)25(3)21(17-14-10-7-11-15-17)19(22(18)26)24(28)30-5-2/h6-15,18-21H,4-5H2,1-3H3/p+1/t18-,19+,20+,21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5563 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.49 g/mol	logS: -4.46375	SlogP: 2.116	Reactive groups: 0

Topological Properties
Globularity: 0.168198	Sterimol/B1: 2.17311	Sterimol/B2: 4.07772	Sterimol/B3: 5.49286
Sterimol/B4: 9.94556	Sterimol/L: 16.0189

Surface and Volume Properties
Accessible surface: 667.63	Positive charged surface: 455.721	Negative charged surface: 211.909	Volume: 407.5
Hydrophobic surface: 545.306	Hydrophilic surface: 122.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02396691
NCID-ZINC04720802