MMsINC Database Search


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MMsINC code: MMs02341270

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

OC(=O)C(NC(=O)C(c1ccccc1)c1ccccc1)=C

InChI:

InChI=1/C17H15NO3/c1-12(17(20)21)18-16(19)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15H,1H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.964 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.79256	SlogP: 2.533	Reactive groups: 1

Topological Properties
Globularity: 0.22574	Sterimol/B1: 3.41114	Sterimol/B2: 4.54305	Sterimol/B3: 5.46167
Sterimol/B4: 5.83115	Sterimol/L: 12.4495

Surface and Volume Properties
Accessible surface: 514.355	Positive charged surface: 280.43	Negative charged surface: 233.925	Volume: 273.75
Hydrophobic surface: 363.69	Hydrophilic surface: 150.665

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02341271
NCID-ZINC01715405