MMsINC Database Search


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MMsINC code: MMs00865476

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

O1c2cc(O)ccc2C=C(NC(=O)c2ccccc2)C1=O

InChI:

InChI=1/C16H11NO4/c18-12-7-6-11-8-13(16(20)21-14(11)9-12)17-15(19)10-4-2-1-3-5-10/h1-9,18H,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.163 kcal/mol

Physical Properties
Molecular Weight: 281.267 g/mol	logS: -4.41507	SlogP: 2.0821	Reactive groups: 0

Topological Properties
Globularity: 0.0270158	Sterimol/B1: 2.85061	Sterimol/B2: 3.51811	Sterimol/B3: 3.66248
Sterimol/B4: 3.95045	Sterimol/L: 17.0173

Surface and Volume Properties
Accessible surface: 506.692	Positive charged surface: 259.532	Negative charged surface: 247.16	Volume: 252.25
Hydrophobic surface: 360.771	Hydrophilic surface: 145.921

Pharmacophoric Properties
Hydrogen bond donors: 2	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.