MMsINC Database Search


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MMsINC code: MMs02905686

Type: Neutral
Formula: C₈H₁₆N₂O₄

SMILES:

OC(=O)C(N)CCCCNCC(O)=O

InChI:

InChI=1/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5143 kcal/mol

Physical Properties
Molecular Weight: 204.226 g/mol	logS: 0.35417	SlogP: -0.7572	Reactive groups: 0

Topological Properties
Globularity: 0.0423397	Sterimol/B1: 2.57646	Sterimol/B2: 3.07146	Sterimol/B3: 3.28111
Sterimol/B4: 3.66789	Sterimol/L: 15.5964

Surface and Volume Properties
Accessible surface: 439.048	Positive charged surface: 315.753	Negative charged surface: 123.295	Volume: 194.625
Hydrophobic surface: 175.576	Hydrophilic surface: 263.472

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.