MMsINC Database Search


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MMsINC code: MMs02333087

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(\C(=N/O)\c1ccccc1)CC

InChI:

InChI=1/C9H11NO2/c1-2-12-9(10-11)8-6-4-3-5-7-8/h3-7,11H,2H2,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0986 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.90904	SlogP: 1.8589	Reactive groups: 0

Topological Properties
Globularity: 0.0364272	Sterimol/B1: 2.46388	Sterimol/B2: 2.67731	Sterimol/B3: 3.33807
Sterimol/B4: 5.80167	Sterimol/L: 12.3736

Surface and Volume Properties
Accessible surface: 381.047	Positive charged surface: 248.007	Negative charged surface: 133.04	Volume: 168.75
Hydrophobic surface: 286.29	Hydrophilic surface: 94.757

Pharmacophoric Properties
Hydrogen bond donors: 1	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.