MMsINC Database Search


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MMsINC code: MMs00493587

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

Oc1ccccc1N1CCCC1=O

InChI:

InChI=1/C10H11NO2/c12-9-5-2-1-4-8(9)11-7-3-6-10(11)13/h1-2,4-5,12H,3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3262 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.35156	SlogP: 1.519	Reactive groups: 0

Topological Properties
Globularity: 0.135141	Sterimol/B1: 2.42856	Sterimol/B2: 3.45362	Sterimol/B3: 3.77148
Sterimol/B4: 5.44289	Sterimol/L: 11.2469

Surface and Volume Properties
Accessible surface: 373.289	Positive charged surface: 237.059	Negative charged surface: 136.23	Volume: 174.375
Hydrophobic surface: 298.089	Hydrophilic surface: 75.2

Pharmacophoric Properties
Hydrogen bond donors: 1	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.