MMsINC Database Search


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MMsINC code: MMs02696444

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(C)c1ccc(cc1)CC(=O)NNC(=O)C1CC1

InChI:

InChI=1/C13H16N2O3/c1-18-11-6-2-9(3-7-11)8-12(16)14-15-13(17)10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7992 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.23621	SlogP: 0.79507	Reactive groups: 0

Topological Properties
Globularity: 0.0459456	Sterimol/B1: 2.47589	Sterimol/B2: 3.24496	Sterimol/B3: 3.64874
Sterimol/B4: 5.29844	Sterimol/L: 17.5513

Surface and Volume Properties
Accessible surface: 514.044	Positive charged surface: 346.255	Negative charged surface: 167.789	Volume: 241.875
Hydrophobic surface: 361.113	Hydrophilic surface: 152.931

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.