MMsINC Database Search


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MMsINC code: MMs02260104

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

Oc1cc(N2CCCCC2)ccc1C(O)=O

InChI:

InChI=1/C12H15NO3/c14-11-8-9(4-5-10(11)12(15)16)13-6-2-1-3-7-13/h4-5,8,14H,1-3,6-7H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9284 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.67389	SlogP: 2.0807	Reactive groups: 0

Topological Properties
Globularity: 0.042598	Sterimol/B1: 2.50021	Sterimol/B2: 2.97667	Sterimol/B3: 3.03025
Sterimol/B4: 5.22568	Sterimol/L: 13.7554

Surface and Volume Properties
Accessible surface: 424.317	Positive charged surface: 299.238	Negative charged surface: 125.079	Volume: 210
Hydrophobic surface: 280.01	Hydrophilic surface: 144.307

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02260105
NCID-ZINC01608678