MMsINC Database Search


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MMsINC code: MMs00496078

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O1CCN(CC1)C(=O)c1ccccc1O

InChI:

InChI=1/C11H13NO3/c13-10-4-2-1-3-9(10)11(14)12-5-7-15-8-6-12/h1-4,13H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6887 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.35455	SlogP: 0.8646	Reactive groups: 0

Topological Properties
Globularity: 0.149202	Sterimol/B1: 2.48538	Sterimol/B2: 2.83683	Sterimol/B3: 3.98767
Sterimol/B4: 5.60671	Sterimol/L: 12.1731

Surface and Volume Properties
Accessible surface: 397.232	Positive charged surface: 281.355	Negative charged surface: 115.877	Volume: 197.375
Hydrophobic surface: 310.598	Hydrophilic surface: 86.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.