MMsINC Database Search


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MMsINC code: MMs03003194

Type: Neutral
Formula: C₁₄H₁₁NO₃

SMILES:

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

InChI:

InChI=1/C14H11NO3/c16-13-9-5-4-8-12(13)10-15-18-14(17)11-6-2-1-3-7-11/h1-10,16H/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.607 kcal/mol

Physical Properties
Molecular Weight: 241.246 g/mol	logS: -3.32027	SlogP: 2.5831	Reactive groups: 0

Topological Properties
Globularity: 0.00136776	Sterimol/B1: 2.12443	Sterimol/B2: 2.1801	Sterimol/B3: 3.56588
Sterimol/B4: 4.20913	Sterimol/L: 16.288

Surface and Volume Properties
Accessible surface: 475.722	Positive charged surface: 268.691	Negative charged surface: 207.031	Volume: 228.5
Hydrophobic surface: 383.253	Hydrophilic surface: 92.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.