MMsINC Database Search


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MMsINC code: MMs00275938

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

O(CCC)c1ccccc1N

InChI:

InChI=1/C9H13NO/c1-2-7-11-9-6-4-3-5-8(9)10/h3-6H,2,7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0435 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.68512	SlogP: 2.0576	Reactive groups: 0

Topological Properties
Globularity: 0.0253099	Sterimol/B1: 2.37643	Sterimol/B2: 2.37967	Sterimol/B3: 4.09587
Sterimol/B4: 4.56433	Sterimol/L: 12.2321

Surface and Volume Properties
Accessible surface: 372.913	Positive charged surface: 258.342	Negative charged surface: 114.571	Volume: 163.625
Hydrophobic surface: 290.261	Hydrophilic surface: 82.652

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.