MMsINC Database Search


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MMsINC code: MMs02274667

Type: Neutral
Formula: C₁₁H₁₆N₂O₃

SMILES:

OC1CCCCC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C11H16N2O3/c1-7-6-13(11(16)12-10(7)15)8-4-2-3-5-9(8)14/h6,8-9,14H,2-5H2,1H3,(H,12,15,16)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.394 kcal/mol

Physical Properties
Molecular Weight: 224.26 g/mol	logS: -1.07739	SlogP: 0.7455	Reactive groups: 0

Topological Properties
Globularity: 0.30263	Sterimol/B1: 2.06236	Sterimol/B2: 4.02673	Sterimol/B3: 4.12616
Sterimol/B4: 6.85932	Sterimol/L: 10.6691

Surface and Volume Properties
Accessible surface: 399.075	Positive charged surface: 267.734	Negative charged surface: 131.34	Volume: 204.875
Hydrophobic surface: 242.376	Hydrophilic surface: 156.699

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.