MMsINC Database Search


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MMsINC code: MMs02856427

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1ccccc1CCCOC(=O)N

InChI:

InChI=1/C10H13NO3/c11-10(13)14-7-3-5-8-4-1-2-6-9(8)12/h1-2,4,6,12H,3,5,7H2,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.96798 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -1.61511	SlogP: 1.42007	Reactive groups: 0

Topological Properties
Globularity: 0.072169	Sterimol/B1: 2.54818	Sterimol/B2: 2.74429	Sterimol/B3: 3.81904
Sterimol/B4: 5.18458	Sterimol/L: 14.334

Surface and Volume Properties
Accessible surface: 418.499	Positive charged surface: 270.385	Negative charged surface: 148.114	Volume: 187.875
Hydrophobic surface: 254.089	Hydrophilic surface: 164.41

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.