MMsINC Database Search


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MMsINC code: MMs02755880

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2c(n1)cc(cc2)C(OC)=O

InChI:

InChI=1/C16H14N2O3/c1-20-12-6-3-10(4-7-12)15-17-13-8-5-11(16(19)21-2)9-14(13)18-15/h3-9H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1988 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -4.92235	SlogP: 3.0251	Reactive groups: 0

Topological Properties
Globularity: 0.00393291	Sterimol/B1: 2.37473	Sterimol/B2: 2.37756	Sterimol/B3: 4.19081
Sterimol/B4: 4.50353	Sterimol/L: 19.4271

Surface and Volume Properties
Accessible surface: 537.391	Positive charged surface: 363.286	Negative charged surface: 174.105	Volume: 267.375
Hydrophobic surface: 449.269	Hydrophilic surface: 88.122

Pharmacophoric Properties
Hydrogen bond donors: 2	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.