MMsINC Database Search


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MMsINC code: MMs01886982

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

o1c(ccc1\C=C(/C#N)\C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C16H13NO3/c1-2-19-16(18)13(11-17)10-14-8-9-15(20-14)12-6-4-3-5-7-12/h3-10H,2H2,1H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8074 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -5.13335	SlogP: 3.41668	Reactive groups: 0

Topological Properties
Globularity: 0.0947656	Sterimol/B1: 2.09109	Sterimol/B2: 2.42656	Sterimol/B3: 4.97485
Sterimol/B4: 8.65209	Sterimol/L: 14.6364

Surface and Volume Properties
Accessible surface: 500.507	Positive charged surface: 270.195	Negative charged surface: 230.312	Volume: 262.5
Hydrophobic surface: 368.59	Hydrophilic surface: 131.917

Pharmacophoric Properties
Hydrogen bond donors: 0	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.