MMsINC Database Search


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MMsINC code: MMs02865628

Type: Neutral
Formula: C₉H₁₇NO₄

SMILES:

O(C(=O)CCC(N(C)C)C(O)=O)CC

InChI:

InChI=1/C9H17NO4/c1-4-14-8(11)6-5-7(9(12)13)10(2)3/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6487 kcal/mol

Physical Properties
Molecular Weight: 203.238 g/mol	logS: -0.30334	SlogP: 0.3445	Reactive groups: 1

Topological Properties
Globularity: 0.0816251	Sterimol/B1: 3.09995	Sterimol/B2: 3.44448	Sterimol/B3: 3.54757
Sterimol/B4: 5.02698	Sterimol/L: 13.5783

Surface and Volume Properties
Accessible surface: 431.576	Positive charged surface: 337.709	Negative charged surface: 93.8672	Volume: 200.25
Hydrophobic surface: 291.988	Hydrophilic surface: 139.588

Pharmacophoric Properties
Hydrogen bond donors: 2	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.