MMsINC Database Search


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MMsINC code: MMs02863413

Type: Neutral
Formula: C₁₀H₁₉NO₄

SMILES:

O(C(=O)CCC(N)C(O)=O)CCCCC

InChI:

InChI=1/C10H19NO4/c1-2-3-4-7-15-9(12)6-5-8(11)10(13)14/h8H,2-7,11H2,1H3,(H,13,14)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.428 kcal/mol

Physical Properties
Molecular Weight: 217.265 g/mol	logS: -1.32902	SlogP: 0.9119	Reactive groups: 1

Topological Properties
Globularity: 0.028738	Sterimol/B1: 2.63032	Sterimol/B2: 3.11265	Sterimol/B3: 3.15529
Sterimol/B4: 3.9073	Sterimol/L: 17.0807

Surface and Volume Properties
Accessible surface: 488.715	Positive charged surface: 358.502	Negative charged surface: 130.213	Volume: 215.625
Hydrophobic surface: 280.019	Hydrophilic surface: 208.696

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.