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CHEMBLOCK-ZINC06668045

MMsINC code: MMs00582199

Type: Ionized
Formula: C₂₀H₂₀NO₄-

SMILES:

O1C23C(C(C1C=C2)C(=O)[O-])C(=O)N(Cc1ccccc1)C3CC(C)=C

InChI:

InChI=1/C20H21NO4/c1-12(2)10-15-20-9-8-14(25-20)16(19(23)24)17(20)18(22)21(15)11-13-6-4-3-5-7-13/h3-9,14-17H,1,10-11H2,2H3,(H,23,24)/p-1/t14-,15-,16-,17+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0102 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.383 g/mol	logS: -3.31125	SlogP: 1.3197	Reactive groups: 0

Topological Properties
Globularity: 0.193362	Sterimol/B1: 2.257	Sterimol/B2: 3.13375	Sterimol/B3: 4.87181
Sterimol/B4: 8.34848	Sterimol/L: 14.1497

Surface and Volume Properties
Accessible surface: 530.768	Positive charged surface: 297.891	Negative charged surface: 232.877	Volume: 327
Hydrophobic surface: 363.883	Hydrophilic surface: 166.885

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

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:

MMs00582198
CHEMBLOCK-ZINC06668045