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PUBCHEM-ZINC01853514

MMsINC code: MMs02827092

Type: Ionized
Formula: C₂₅H₂₈NO₅+

SMILES:

O(C)c1c(OC)cc(cc1OC)C1[NH+](CC(O)c2c1ccc(O)c2)Cc1ccccc1

InChI:

InChI=1/C25H27NO5/c1-29-22-11-17(12-23(30-2)25(22)31-3)24-19-10-9-18(27)13-20(19)21(28)15-26(24)14-16-7-5-4-6-8-16/h4-13,21,24,27-28H,14-15H2,1-3H3/p+1/t21-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.28 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 422.501 g/mol	logS: -4.47679	SlogP: 3.0969	Reactive groups: 0

Topological Properties
Globularity: 0.338146	Sterimol/B1: 2.04043	Sterimol/B2: 2.29125	Sterimol/B3: 9.06047
Sterimol/B4: 11.0267	Sterimol/L: 15.3142

Surface and Volume Properties
Accessible surface: 694.445	Positive charged surface: 527.577	Negative charged surface: 166.868	Volume: 417.875
Hydrophobic surface: 587.03	Hydrophilic surface: 107.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs02827091
PUBCHEM-ZINC01853514