MMsINC Database Search


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MMsINC code: MMs02901773

Type: Neutral
Formula: C₇H₁₃IN₂O₃

SMILES:

ICC(=O)NCCCC(N)C(O)=O

InChI:

InChI=1/C7H13IN2O3/c8-4-6(11)10-3-1-2-5(9)7(12)13/h5H,1-4,9H2,(H,10,11)(H,12,13)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3152 kcal/mol

Physical Properties
Molecular Weight: 300.096 g/mol	logS: -1.66212	SlogP: -0.2703	Reactive groups: 1

Topological Properties
Globularity: 0.0527124	Sterimol/B1: 2.63851	Sterimol/B2: 3.0782	Sterimol/B3: 3.41326
Sterimol/B4: 3.45866	Sterimol/L: 15.243

Surface and Volume Properties
Accessible surface: 442.633	Positive charged surface: 254.795	Negative charged surface: 187.838	Volume: 201.125
Hydrophobic surface: 251.16	Hydrophilic surface: 191.473

Pharmacophoric Properties
Hydrogen bond donors: 4	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.