MMsINC Database Search


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MMsINC code: MMs02613087

Type: Ionized
Formula: C₁₅H₂₃N₂O₄-

SMILES:

O=C(N1CCC(N(C(=O)CCCC(=O)[O-])C2CC2)CC1)C

InChI:

InChI=1/C15H24N2O4/c1-11(18)16-9-7-13(8-10-16)17(12-5-6-12)14(19)3-2-4-15(20)21/h12-13H,2-10H2,1H3,(H,20,21)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8377 kcal/mol

Physical Properties
Molecular Weight: 295.359 g/mol	logS: -1.05772	SlogP: -0.0915	Reactive groups: 0

Topological Properties
Globularity: 0.100395	Sterimol/B1: 2.22274	Sterimol/B2: 3.53291	Sterimol/B3: 4.98818
Sterimol/B4: 7.61001	Sterimol/L: 16.2726

Surface and Volume Properties
Accessible surface: 550.805	Positive charged surface: 369.161	Negative charged surface: 181.644	Volume: 294.875
Hydrophobic surface: 364.803	Hydrophilic surface: 186.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02613086
PEAKDALE-ZINC01503063