MMsINC Database Search


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MMsINC code: MMs02875609

Type: Neutral
Formula: C₁₆H₁₅NO₃

SMILES:

O(CC)c1ccc(cc1)-c1ccc(cc1)CON=C=O

InChI:

InChI=1/C16H15NO3/c1-2-19-16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-20-17-12-18/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8335 kcal/mol

Physical Properties
Molecular Weight: 269.3 g/mol	logS: -4.19598	SlogP: 3.7861	Reactive groups: 1

Topological Properties
Globularity: 0.0279342	Sterimol/B1: 3.15498	Sterimol/B2: 3.32253	Sterimol/B3: 4.0593
Sterimol/B4: 4.39834	Sterimol/L: 19.1049

Surface and Volume Properties
Accessible surface: 543.812	Positive charged surface: 311.929	Negative charged surface: 220.517	Volume: 266.25
Hydrophobic surface: 385.51	Hydrophilic surface: 158.302

Pharmacophoric Properties
Hydrogen bond donors: 0	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.