MMsINC Database Search


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MMsINC code: MMs02231187

Type: Neutral
Formula: C₉H₁₇NO₃

SMILES:

OC(=O)C(NC(=O)C)CCCCC

InChI:

InChI=1/C9H17NO3/c1-3-4-5-6-8(9(12)13)10-7(2)11/h8H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.495 kcal/mol

Physical Properties
Molecular Weight: 187.239 g/mol	logS: -1.84095	SlogP: 1.156	Reactive groups: 0

Topological Properties
Globularity: 0.0676822	Sterimol/B1: 2.62503	Sterimol/B2: 3.3515	Sterimol/B3: 4.24046
Sterimol/B4: 5.70329	Sterimol/L: 12.7751

Surface and Volume Properties
Accessible surface: 430.19	Positive charged surface: 295.409	Negative charged surface: 134.781	Volume: 192.75
Hydrophobic surface: 274.823	Hydrophilic surface: 155.367

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

MMs02231188
NCID-ZINC01570977