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PUBCHEM-ZINC02997838

MMsINC code: MMs02977505

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O(C)c1ccc(cc1)\C=C(/NC(=O)\C=C\c1ccccc1)\C(=O)NCC(O)=O

InChI:

InChI=1/C21H20N2O5/c1-28-17-10-7-16(8-11-17)13-18(21(27)22-14-20(25)26)23-19(24)12-9-15-5-3-2-4-6-15/h2-13H,14H2,1H3,(H,22,27)(H,23,24)(H,25,26)/b12-9+,18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.73 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.59489	SlogP: 2.0665	Reactive groups: 0

Topological Properties
Globularity: 0.0433561	Sterimol/B1: 2.4812	Sterimol/B2: 2.68349	Sterimol/B3: 4.15304
Sterimol/B4: 10.9481	Sterimol/L: 18.4027

Surface and Volume Properties
Accessible surface: 680.524	Positive charged surface: 393.552	Negative charged surface: 286.973	Volume: 358.75
Hydrophobic surface: 490.958	Hydrophilic surface: 189.566

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02977506
PUBCHEM-ZINC02997838