MMsINC Database Search


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MMsINC code: MMs00101274

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O(Cc1ccc(cc1)C(OC)=O)c1ccccc1\C=N\O

InChI:

InChI=1/C16H15NO4/c1-20-16(18)13-8-6-12(7-9-13)11-21-15-5-3-2-4-14(15)10-17-19/h2-10,19H,11H2,1H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1451 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.40622	SlogP: 3.1267	Reactive groups: 0

Topological Properties
Globularity: 0.0529233	Sterimol/B1: 2.90109	Sterimol/B2: 4.41453	Sterimol/B3: 4.48618
Sterimol/B4: 5.06749	Sterimol/L: 17.141

Surface and Volume Properties
Accessible surface: 537.851	Positive charged surface: 353.141	Negative charged surface: 184.71	Volume: 273.25
Hydrophobic surface: 409.772	Hydrophilic surface: 128.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.