MMsINC Database Search


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MMsINC code: MMs02335309

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(=O)c1cc(NC(=O)CCCCC)cc(N)c1

InChI:

InChI=1/C13H18N2O3/c1-2-3-4-5-12(16)15-11-7-9(13(17)18)6-10(14)8-11/h6-8H,2-5,14H2,1H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5118 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -3.03204	SlogP: 2.4858	Reactive groups: 0

Topological Properties
Globularity: 0.0196658	Sterimol/B1: 2.89542	Sterimol/B2: 3.12646	Sterimol/B3: 4.43577
Sterimol/B4: 4.93881	Sterimol/L: 17.6612

Surface and Volume Properties
Accessible surface: 512.752	Positive charged surface: 361.353	Negative charged surface: 151.398	Volume: 244.375
Hydrophobic surface: 289.281	Hydrophilic surface: 223.471

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02335310
NCID-ZINC01706888