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BACHEM-ZINC00622042

MMsINC code: MMs00482132

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

Oc1ccc(cc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O

InChI:

InChI=1/C24H21NO5/c26-16-11-9-15(10-12-16)13-22(23(27)28)25-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22,26H,13-14H2,(H,25,29)(H,27,28)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.21 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -5.5559	SlogP: 3.92657	Reactive groups: 0

Topological Properties
Globularity: 0.114499	Sterimol/B1: 3.23746	Sterimol/B2: 3.27961	Sterimol/B3: 5.54181
Sterimol/B4: 7.76518	Sterimol/L: 16.2416

Surface and Volume Properties
Accessible surface: 686.068	Positive charged surface: 382.963	Negative charged surface: 293.091	Volume: 381.125
Hydrophobic surface: 511.809	Hydrophilic surface: 174.259

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00482133
BACHEM-ZINC00622042