MMsINC Database Search


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MMsINC code: MMs02408571

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

Oc1ccc(cc1)CC\C(=N\O)\C

InChI:

InChI=1/C10H13NO2/c1-8(11-13)2-3-9-4-6-10(12)7-5-9/h4-7,12-13H,2-3H2,1H3/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8345 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.09381	SlogP: 2.17487	Reactive groups: 0

Topological Properties
Globularity: 0.0538419	Sterimol/B1: 2.34207	Sterimol/B2: 2.80077	Sterimol/B3: 2.99727
Sterimol/B4: 5.66167	Sterimol/L: 12.5865

Surface and Volume Properties
Accessible surface: 400.898	Positive charged surface: 246.633	Negative charged surface: 154.265	Volume: 182.875
Hydrophobic surface: 270.93	Hydrophilic surface: 129.968

Pharmacophoric Properties
Hydrogen bond donors: 2	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.