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SIAL-ZINC04537287

MMsINC code: MMs03919474

Type: Neutral
Formula: C₂₈H₂₉N₃O₆

SMILES:

O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(O)=
O

InChI:

InChI=1/C28H29N3O6/c32-25(33)18-29-26(34)23(16-20-10-4-1-5-11-20)30-27(35)24(17-21-12-6-2-7-13-21)31-28(36)37-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,29,34)(H,30,35)(H,31,36)(H,32,33)/t23-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.591 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 503.555 g/mol	logS: -5.60755	SlogP: 2.71874	Reactive groups: 0

Topological Properties
Globularity: 0.0560795	Sterimol/B1: 2.60012	Sterimol/B2: 2.88448	Sterimol/B3: 4.97677
Sterimol/B4: 10.8847	Sterimol/L: 21.8257

Surface and Volume Properties
Accessible surface: 812.334	Positive charged surface: 480.927	Negative charged surface: 331.407	Volume: 473.875
Hydrophobic surface: 618.995	Hydrophilic surface: 193.339

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03919475
SIAL-ZINC04537287