MMsINC Database Search


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MMsINC code: MMs02230314

Type: Neutral
Formula: C₇H₁₂N₂O₃

SMILES:

OC(=O)CNC(=O)C1NCCC1

InChI:

InChI=1/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0224 kcal/mol

Physical Properties
Molecular Weight: 172.184 g/mol	logS: -0.07827	SlogP: -1.0608	Reactive groups: 0

Topological Properties
Globularity: 0.0656226	Sterimol/B1: 2.49098	Sterimol/B2: 2.66522	Sterimol/B3: 3.49472
Sterimol/B4: 4.27463	Sterimol/L: 12.7262

Surface and Volume Properties
Accessible surface: 371.22	Positive charged surface: 266.441	Negative charged surface: 104.778	Volume: 159
Hydrophobic surface: 192.988	Hydrophilic surface: 178.232

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.