MMsINC Database Search


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MMsINC code: MMs00014565

Type: Neutral
Formula: C₉H₉NO₂

SMILES:

O(C)c1ccc(cc1)CN=C=O

InChI:

InChI=1/C9H9NO2/c1-12-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6184 kcal/mol

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.30961	SlogP: 1.7974	Reactive groups: 1

Topological Properties
Globularity: 0.0510716	Sterimol/B1: 2.82663	Sterimol/B2: 2.85205	Sterimol/B3: 3.18803
Sterimol/B4: 4.70314	Sterimol/L: 12.6056

Surface and Volume Properties
Accessible surface: 370.252	Positive charged surface: 241.772	Negative charged surface: 128.48	Volume: 162.875
Hydrophobic surface: 255.486	Hydrophilic surface: 114.766

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.