MMsINC Database Search


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MMsINC code: MMs03777707

Type: Neutral
Formula: C₁₃H₂₀N₂O₃

SMILES:

Oc1ccccc1CNCCCCC(N)C(O)=O

InChI:

InChI=1/C13H20N2O3/c14-11(13(17)18)6-3-4-8-15-9-10-5-1-2-7-12(10)16/h1-2,5,7,11,15-16H,3-4,6,8-9,14H2,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1155 kcal/mol

Physical Properties
Molecular Weight: 252.314 g/mol	logS: -1.05594	SlogP: 1.3304	Reactive groups: 0

Topological Properties
Globularity: 0.0459796	Sterimol/B1: 2.097	Sterimol/B2: 2.80994	Sterimol/B3: 4.4751
Sterimol/B4: 4.67281	Sterimol/L: 16.9874

Surface and Volume Properties
Accessible surface: 524.164	Positive charged surface: 353.359	Negative charged surface: 170.805	Volume: 252.25
Hydrophobic surface: 324.227	Hydrophilic surface: 199.937

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03777708
PUBCHEM-ZINC06513866