MMsINC Database Search


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MMsINC code: MMs00023558

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O(C)c1cc(ccc1)C(N=C=O)C

InChI:

InChI=1/C10H11NO2/c1-8(11-7-12)9-4-3-5-10(6-9)13-2/h3-6,8H,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0644 kcal/mol

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

Topological Properties
Globularity: 0.141731	Sterimol/B1: 2.10751	Sterimol/B2: 2.98281	Sterimol/B3: 4.81875
Sterimol/B4: 5.9581	Sterimol/L: 12.0954

Surface and Volume Properties
Accessible surface: 392.978	Positive charged surface: 258.22	Negative charged surface: 134.759	Volume: 180.25
Hydrophobic surface: 272.331	Hydrophilic surface: 120.647

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.