MMsINC Database Search


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MMsINC code: MMs03336672

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

Oc1ccccc1C(=O)NCC

InChI:

InChI=1/C9H11NO2/c1-2-10-9(12)7-5-3-4-6-8(7)11/h3-6,11H,2H2,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.18 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.49627	SlogP: 1.1419	Reactive groups: 0

Topological Properties
Globularity: 0.0203472	Sterimol/B1: 2.40729	Sterimol/B2: 2.48008	Sterimol/B3: 3.69633
Sterimol/B4: 4.73794	Sterimol/L: 12.3321

Surface and Volume Properties
Accessible surface: 369.868	Positive charged surface: 238.885	Negative charged surface: 130.984	Volume: 163.625
Hydrophobic surface: 267.132	Hydrophilic surface: 102.736

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.