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MMsINC code: MMs03390995

Type: Neutral
Formula: C₁₃H₁₉NO₄

SMILES:

OC=1CCC=C(NC(C(O)=O)C)C=1C(=O)CCC

InChI:

InChI=1/C13H19NO4/c1-3-5-10(15)12-9(6-4-7-11(12)16)14-8(2)13(17)18/h6,8,14,16H,3-5,7H2,1-2H3,(H,17,18)/t8-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5336 kcal/mol

Physical Properties
Molecular Weight: 253.298 g/mol	logS: -1.40977	SlogP: 1.9081	Reactive groups: 1

Topological Properties
Globularity: 0.0801044	Sterimol/B1: 2.67828	Sterimol/B2: 3.32647	Sterimol/B3: 3.34508
Sterimol/B4: 7.191	Sterimol/L: 13.5085

Surface and Volume Properties
Accessible surface: 490.036	Positive charged surface: 345.701	Negative charged surface: 144.335	Volume: 245
Hydrophobic surface: 290.82	Hydrophilic surface: 199.216

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03390996
PUBCHEM-ZINC05799260