MMsINC Database Search


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MMsINC code: MMs03025135

Type: Neutral
Formula: C₁₀H₁₈N₂O₄

SMILES:

OC(=O)C(N1CCCCC1)CC(N)C(O)=O

InChI:

InChI=1/C10H18N2O4/c11-7(9(13)14)6-8(10(15)16)12-4-2-1-3-5-12/h7-8H,1-6,11H2,(H,13,14)(H,15,16)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.455 kcal/mol

Physical Properties
Molecular Weight: 230.264 g/mol	logS: -0.12739	SlogP: -0.2725	Reactive groups: 0

Topological Properties
Globularity: 0.241432	Sterimol/B1: 2.9474	Sterimol/B2: 3.20293	Sterimol/B3: 3.89011
Sterimol/B4: 6.38464	Sterimol/L: 11.6815

Surface and Volume Properties
Accessible surface: 430.597	Positive charged surface: 313.127	Negative charged surface: 117.47	Volume: 215
Hydrophobic surface: 212.56	Hydrophilic surface: 218.037

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.