MMsINC Database Search


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MMsINC code: MMs03917324

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

Oc1ccccc1\C=N/C(C(O)=O)c1ccccc1

InChI:

InChI=1/C15H13NO3/c17-13-9-5-4-8-12(13)10-16-14(15(18)19)11-6-2-1-3-7-11/h1-10,14,17H,(H,18,19)/b16-10-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.26 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -2.88755	SlogP: 2.7325	Reactive groups: 0

Topological Properties
Globularity: 0.172817	Sterimol/B1: 2.9041	Sterimol/B2: 3.23205	Sterimol/B3: 5.16826
Sterimol/B4: 6.10773	Sterimol/L: 13.0161

Surface and Volume Properties
Accessible surface: 473.647	Positive charged surface: 273.097	Negative charged surface: 200.55	Volume: 243.75
Hydrophobic surface: 321.267	Hydrophilic surface: 152.38

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

MMs03917325
SIAL-ZINC04530019