MMsINC Database Search


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MMsINC code: MMs02354338

Type: Ionized
Formula: C₈H₁₀NO₄-

SMILES:

O=C1NC(=O)CCC1CCC(=O)[O-]

InChI:

InChI=1/C8H11NO4/c10-6-3-1-5(8(13)9-6)2-4-7(11)12/h5H,1-4H2,(H,11,12)(H,9,10,13)/p-1/t5-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.95923 kcal/mol

Physical Properties
Molecular Weight: 184.171 g/mol	logS: -0.47941	SlogP: -1.4307	Reactive groups: 0

Topological Properties
Globularity: 0.0787038	Sterimol/B1: 2.56173	Sterimol/B2: 2.62954	Sterimol/B3: 3.31364
Sterimol/B4: 5.31684	Sterimol/L: 12.447

Surface and Volume Properties
Accessible surface: 361.713	Positive charged surface: 203.982	Negative charged surface: 157.731	Volume: 160.5
Hydrophobic surface: 142.545	Hydrophilic surface: 219.168

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02354337
NCID-ZINC01731446