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PUBCHEM-ZINC06426279

MMsINC code: MMs03725847

Type: Ionized
Formula: C₂₃H₂₄NO₄+

SMILES:

O1C(O)(c2c3c(cccc3ccc2)C1=O)c1ccccc1OCCC[NH+](C)C

InChI:

InChI=1/C23H23NO4/c1-24(2)14-7-15-27-20-13-4-3-11-18(20)23(26)19-12-6-9-16-8-5-10-17(21(16)19)22(25)28-23/h3-6,8-13,26H,7,14-15H2,1-2H3/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4643 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.448 g/mol	logS: -5.51386	SlogP: 2.4285	Reactive groups: 0

Topological Properties
Globularity: 0.111561	Sterimol/B1: 3.1881	Sterimol/B2: 3.67959	Sterimol/B3: 5.71835
Sterimol/B4: 7.52139	Sterimol/L: 17.4551

Surface and Volume Properties
Accessible surface: 645.623	Positive charged surface: 429.055	Negative charged surface: 210.316	Volume: 372.25
Hydrophobic surface: 517.504	Hydrophilic surface: 128.119

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

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:

MMs03725846
PUBCHEM-ZINC06426279