MMsINC Database Search


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MMsINC code: MMs02336888

Type: Neutral
Formula: C₁₀H₁₄N₂O₃

SMILES:

OC1CCCC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C10H14N2O3/c1-6-5-12(10(15)11-9(6)14)7-3-2-4-8(7)13/h5,7-8,13H,2-4H2,1H3,(H,11,14,15)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6893 kcal/mol

Physical Properties
Molecular Weight: 210.233 g/mol	logS: -0.87562	SlogP: 0.3554	Reactive groups: 0

Topological Properties
Globularity: 0.220945	Sterimol/B1: 2.16744	Sterimol/B2: 3.47536	Sterimol/B3: 4.32826
Sterimol/B4: 6.74187	Sterimol/L: 11.1748

Surface and Volume Properties
Accessible surface: 393.238	Positive charged surface: 268.689	Negative charged surface: 124.549	Volume: 194
Hydrophobic surface: 236.49	Hydrophilic surface: 156.748

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.