MMsINC Database Search


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MMsINC code: MMs01890031

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

OC(\C=C/c1cccnc1)C

InChI:

InChI=1/C9H11NO/c1-8(11)4-5-9-3-2-6-10-7-9/h2-8,11H,1H3/b5-4-/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2752 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -0.73079	SlogP: 1.4756	Reactive groups: 0

Topological Properties
Globularity: 0.145948	Sterimol/B1: 2.26404	Sterimol/B2: 3.52779	Sterimol/B3: 3.86304
Sterimol/B4: 4.36234	Sterimol/L: 10.6761

Surface and Volume Properties
Accessible surface: 348.428	Positive charged surface: 246.246	Negative charged surface: 102.182	Volume: 156.125
Hydrophobic surface: 260.756	Hydrophilic surface: 87.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.