MMsINC Database Search


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MMsINC code: MMs02213544

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)\C=C\c1ccccc1)C

InChI:

InChI=1/C17H15NO3/c1-21-17(20)14-9-5-6-10-15(14)18-16(19)12-11-13-7-3-2-4-8-13/h2-12H,1H3,(H,18,19)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0535 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.24242	SlogP: 3.1251	Reactive groups: 0

Topological Properties
Globularity: 0.0201794	Sterimol/B1: 1.969	Sterimol/B2: 2.29201	Sterimol/B3: 3.25175
Sterimol/B4: 8.93293	Sterimol/L: 15.9527

Surface and Volume Properties
Accessible surface: 546.544	Positive charged surface: 323.198	Negative charged surface: 223.345	Volume: 275.375
Hydrophobic surface: 480.128	Hydrophilic surface: 66.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.