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PUBCHEM-ZINC02010228

MMsINC code: MMs02848631

Type: Ionized
Formula: C₂₃H₂₈NO₃+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC2[NH+](C(C1)CCC2)C

InChI:

InChI=1/C23H27NO3/c1-24-19-13-8-14-20(24)16-21(15-19)27-22(25)23(26,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19-21,26H,8,13-16H2,1H3/p+1/t19-,20+,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8911 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.481 g/mol	logS: -4.512	SlogP: 2.3754	Reactive groups: 0

Topological Properties
Globularity: 0.173017	Sterimol/B1: 2.97488	Sterimol/B2: 3.60492	Sterimol/B3: 4.92406
Sterimol/B4: 7.66593	Sterimol/L: 15.7761

Surface and Volume Properties
Accessible surface: 595.07	Positive charged surface: 422.349	Negative charged surface: 172.721	Volume: 371.125
Hydrophobic surface: 527.176	Hydrophilic surface: 67.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02848630
PUBCHEM-ZINC02010228