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MMsINC code: MMs02648135

Type: Neutral
Formula: C₁₁H₁₇NO₃

SMILES:

O=C1N(C(CC1)C(O)=O)C1CCCCC1

InChI:

InChI=1/C11H17NO3/c13-10-7-6-9(11(14)15)12(10)8-4-2-1-3-5-8/h8-9H,1-7H2,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6664 kcal/mol

Physical Properties
Molecular Weight: 211.261 g/mol	logS: -1.35663	SlogP: 1.3947	Reactive groups: 0

Topological Properties
Globularity: 0.178578	Sterimol/B1: 3.30149	Sterimol/B2: 3.74439	Sterimol/B3: 3.97614
Sterimol/B4: 4.93415	Sterimol/L: 11.4814

Surface and Volume Properties
Accessible surface: 404.843	Positive charged surface: 295.12	Negative charged surface: 109.722	Volume: 204
Hydrophobic surface: 299.635	Hydrophilic surface: 105.208

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02648136
PUBCHEM-ZINC00266721