MMsINC Database Search


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MMsINC code: MMs02302800

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

OCCCc1ccccc1N

InChI:

InChI=1/C9H13NO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6,11H,3,5,7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0089 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.14002	SlogP: 1.19367	Reactive groups: 0

Topological Properties
Globularity: 0.0762358	Sterimol/B1: 2.4267	Sterimol/B2: 2.84321	Sterimol/B3: 3.02194
Sterimol/B4: 5.76892	Sterimol/L: 12.0747

Surface and Volume Properties
Accessible surface: 361.561	Positive charged surface: 245.946	Negative charged surface: 115.615	Volume: 164
Hydrophobic surface: 263.002	Hydrophilic surface: 98.559

Pharmacophoric Properties
Hydrogen bond donors: 2	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.