MMsINC Database Search


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MMsINC code: MMs02091258

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

O1c2c(ccc(c2)C)C(C)=C(C#N)C1=O

InChI:

InChI=1/C12H9NO2/c1-7-3-4-9-8(2)10(6-13)12(14)15-11(9)5-7/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4781 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -3.96228	SlogP: 2.2111	Reactive groups: 0

Topological Properties
Globularity: 0.0225824	Sterimol/B1: 2.51476	Sterimol/B2: 2.6497	Sterimol/B3: 4.0575
Sterimol/B4: 4.69017	Sterimol/L: 12.8997

Surface and Volume Properties
Accessible surface: 391.164	Positive charged surface: 199.159	Negative charged surface: 192.005	Volume: 191.25
Hydrophobic surface: 261.2	Hydrophilic surface: 129.964

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.