MMsINC Database Search


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MMsINC code: MMs02028663

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O=C1c2c([nH]cc2C)CCC1

InChI:

InChI=1/C9H11NO/c1-6-5-10-7-3-2-4-8(11)9(6)7/h5,10H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6438 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -0.71396	SlogP: 1.84209	Reactive groups: 0

Topological Properties
Globularity: 0.0750998	Sterimol/B1: 2.9253	Sterimol/B2: 2.93447	Sterimol/B3: 3.33902
Sterimol/B4: 5.17961	Sterimol/L: 10.2242

Surface and Volume Properties
Accessible surface: 335.713	Positive charged surface: 225.953	Negative charged surface: 109.759	Volume: 152.875
Hydrophobic surface: 244.09	Hydrophilic surface: 91.623

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