MMsINC Database Search


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MMsINC code: MMs00023542

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O(C)c1ccc(cc1)C(N=C=O)C

InChI:

InChI=1/C10H11NO2/c1-8(11-7-12)9-3-5-10(13-2)6-4-9/h3-6,8H,1-2H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6305 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.63682	SlogP: 2.1875	Reactive groups: 1

Topological Properties
Globularity: 0.13607	Sterimol/B1: 2.04976	Sterimol/B2: 3.4779	Sterimol/B3: 3.89767
Sterimol/B4: 5.72424	Sterimol/L: 12.5553

Surface and Volume Properties
Accessible surface: 389.289	Positive charged surface: 255.934	Negative charged surface: 133.355	Volume: 178
Hydrophobic surface: 271.134	Hydrophilic surface: 118.155

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.