MMsINC Database Search


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MMsINC code: MMs00048810

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

OCC1Nc2c(C1)cccc2

InChI:

InChI=1/C9H11NO/c11-6-8-5-7-3-1-2-4-9(7)10-8/h1-4,8,10-11H,5-6H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8365 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.16267	SlogP: 1.01547	Reactive groups: 0

Topological Properties
Globularity: 0.0732094	Sterimol/B1: 2.65186	Sterimol/B2: 3.35427	Sterimol/B3: 3.35897
Sterimol/B4: 4.50678	Sterimol/L: 11.1401

Surface and Volume Properties
Accessible surface: 349.777	Positive charged surface: 241.954	Negative charged surface: 107.823	Volume: 153.375
Hydrophobic surface: 274.295	Hydrophilic surface: 75.482

Pharmacophoric Properties
Hydrogen bond donors: 2	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.