MMsINC Database Search


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MMsINC code: MMs00865501

Type: Neutral
Formula: C₁₇H₁₃NO₄

SMILES:

O1c2cc(O)ccc2C=C(NC(=O)c2ccc(cc2)C)C1=O

InChI:

InChI=1/C17H13NO4/c1-10-2-4-11(5-3-10)16(20)18-14-8-12-6-7-13(19)9-15(12)22-17(14)21/h2-9,19H,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.807 kcal/mol

Physical Properties
Molecular Weight: 295.294 g/mol	logS: -4.88899	SlogP: 2.39052	Reactive groups: 0

Topological Properties
Globularity: 0.0228492	Sterimol/B1: 2.93185	Sterimol/B2: 3.46192	Sterimol/B3: 3.60264
Sterimol/B4: 3.9806	Sterimol/L: 17.9535

Surface and Volume Properties
Accessible surface: 531.472	Positive charged surface: 288.29	Negative charged surface: 243.182	Volume: 269.875
Hydrophobic surface: 386.887	Hydrophilic surface: 144.585

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.