MMsINC Database Search


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MMsINC code: MMs00834603

Type: Ionized
Formula: C₁₆H₂₄NO₃-

SMILES:

O=C(NCCC=1CCCCC=1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C16H25NO3/c18-15(13-8-4-5-9-14(13)16(19)20)17-11-10-12-6-2-1-3-7-12/h6,13-14H,1-5,7-11H2,(H,17,18)(H,19,20)/p-1/t13-,14+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.38742 kcal/mol

Physical Properties
Molecular Weight: 278.372 g/mol	logS: -3.08253	SlogP: 1.5494	Reactive groups: 0

Topological Properties
Globularity: 0.0679783	Sterimol/B1: 3.30483	Sterimol/B2: 3.51876	Sterimol/B3: 3.59824
Sterimol/B4: 5.50479	Sterimol/L: 15.746

Surface and Volume Properties
Accessible surface: 532.21	Positive charged surface: 390.489	Negative charged surface: 141.721	Volume: 284.375
Hydrophobic surface: 429.89	Hydrophilic surface: 102.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00834602
CHEMDIV-ZINC00142800