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CHEMSTAR-ZINC04525018

MMsINC code: MMs01114848

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O1CCCC1CNC(=O)\C(=C\c1oc(cc1)-c1cc(ccc1)C(O)=O)\C#N

InChI:

InChI=1/C20H18N2O5/c21-11-15(19(23)22-12-17-5-2-8-26-17)10-16-6-7-18(27-16)13-3-1-4-14(9-13)20(24)25/h1,3-4,6-7,9-10,17H,2,5,8,12H2,(H,22,23)(H,24,25)/b15-10+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5731 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -5.23496	SlogP: 2.84698	Reactive groups: 0

Topological Properties
Globularity: 0.0118332	Sterimol/B1: 3.14446	Sterimol/B2: 3.21584	Sterimol/B3: 6.27333
Sterimol/B4: 6.27359	Sterimol/L: 18.7435

Surface and Volume Properties
Accessible surface: 639.843	Positive charged surface: 393.362	Negative charged surface: 246.481	Volume: 339.875
Hydrophobic surface: 445.277	Hydrophilic surface: 194.566

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01114849
CHEMSTAR-ZINC04525018