MMsINC Database Search


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MMsINC code: MMs00702453

Type: Neutral
Formula: C₁₂H₂₃NO₄

SMILES:

OC(=O)C(N)CCCCCCCCCC(O)=O

InChI:

InChI=1/C12H23NO4/c13-10(12(16)17)8-6-4-2-1-3-5-7-9-11(14)15/h10H,1-9,13H2,(H,14,15)(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4279 kcal/mol

Physical Properties
Molecular Weight: 245.319 g/mol	logS: -2.33691	SlogP: 1.9938	Reactive groups: 0

Topological Properties
Globularity: 0.0251639	Sterimol/B1: 2.62996	Sterimol/B2: 2.76411	Sterimol/B3: 3.04698
Sterimol/B4: 4.10264	Sterimol/L: 19.4708

Surface and Volume Properties
Accessible surface: 532.966	Positive charged surface: 393.111	Negative charged surface: 139.855	Volume: 252.375
Hydrophobic surface: 290.212	Hydrophilic surface: 242.754

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

MMs00702454
CHEMBRIDGE-ZINC02106543