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MMsINC code: MMs02370218

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

Oc1ccc2c(cccc2)c1\C=N\C(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C20H17NO3/c22-19-11-10-15-8-4-5-9-16(15)17(19)13-21-18(20(23)24)12-14-6-2-1-3-7-14/h1-11,13,18,22H,12H2,(H,23,24)/b21-13+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9474 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -4.8269	SlogP: 3.66017	Reactive groups: 0

Topological Properties
Globularity: 0.227025	Sterimol/B1: 2.50466	Sterimol/B2: 3.20099	Sterimol/B3: 5.53473
Sterimol/B4: 8.72574	Sterimol/L: 13.0886

Surface and Volume Properties
Accessible surface: 559.959	Positive charged surface: 311.076	Negative charged surface: 239.095	Volume: 313.375
Hydrophobic surface: 438.437	Hydrophilic surface: 121.522

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02370219
NCID-ZINC01767535