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PUBCHEM-ZINC05700265

MMsINC code: MMs03352917

Type: Ionized
Formula: C₂₃H₂₈NO₄+

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CC2[NH+](C(CC2OC)C1)C

InChI:

InChI=1/C23H27NO4/c1-24-18-13-19(15-20(24)21(14-18)27-2)28-22(25)23(26,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-21,26H,13-15H2,1-2H3/p+1/t18-,19-,20+,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.72 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.48 g/mol	logS: -4.2511	SlogP: 1.6102	Reactive groups: 0

Topological Properties
Globularity: 0.172518	Sterimol/B1: 3.56532	Sterimol/B2: 3.78522	Sterimol/B3: 4.94499
Sterimol/B4: 6.96823	Sterimol/L: 16.1331

Surface and Volume Properties
Accessible surface: 606.865	Positive charged surface: 443.478	Negative charged surface: 163.387	Volume: 386.375
Hydrophobic surface: 534.694	Hydrophilic surface: 72.171

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03352916
PUBCHEM-ZINC05700265