MMsINC Database Search


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MMsINC code: MMs01735700

Type: Neutral
Formula: C₉H₉NO

SMILES:

O=C1NCC1c1ccccc1

InChI:

InChI=1/C9H9NO/c11-9-8(6-10-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4274 kcal/mol

Physical Properties
Molecular Weight: 147.177 g/mol	logS: -1.61588	SlogP: 0.9	Reactive groups: 0

Topological Properties
Globularity: 0.127198	Sterimol/B1: 3.11702	Sterimol/B2: 3.4843	Sterimol/B3: 4.08895
Sterimol/B4: 4.26055	Sterimol/L: 10.247

Surface and Volume Properties
Accessible surface: 334.325	Positive charged surface: 154.708	Negative charged surface: 127.632	Volume: 148.625
Hydrophobic surface: 233.649	Hydrophilic surface: 100.676

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