MMsINC Database Search


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MMsINC code: MMs03451305

Type: Neutral
Formula: C₁₁H₁₆N₂O₃

SMILES:

Oc1ccc(NCCCC(N)C(O)=O)cc1

InChI:

InChI=1/C11H16N2O3/c12-10(11(15)16)2-1-7-13-8-3-5-9(14)6-4-8/h3-6,10,13-14H,1-2,7,12H2,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0085 kcal/mol

Physical Properties
Molecular Weight: 224.26 g/mol	logS: -0.91013	SlogP: 0.9962	Reactive groups: 0

Topological Properties
Globularity: 0.035518	Sterimol/B1: 2.52422	Sterimol/B2: 2.5837	Sterimol/B3: 3.50219
Sterimol/B4: 5.19118	Sterimol/L: 15.4251

Surface and Volume Properties
Accessible surface: 465.385	Positive charged surface: 311.171	Negative charged surface: 154.213	Volume: 217.625
Hydrophobic surface: 251.044	Hydrophilic surface: 214.341

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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: no related molecules available.