MMsINC Database Search


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MMsINC code: MMs00774423

Type: Ionized
Formula: C₁₆H₂₄NO₃-

SMILES:

O=C(NC1CCCCC1)C1CC(C)=C(CC1C(=O)[O-])C

InChI:

InChI=1/C16H25NO3/c1-10-8-13(14(16(19)20)9-11(10)2)15(18)17-12-6-4-3-5-7-12/h12-14H,3-9H2,1-2H3,(H,17,18)(H,19,20)/p-1/t13-,14-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.8031 kcal/mol

Physical Properties
Molecular Weight: 278.372 g/mol	logS: -2.0828	SlogP: 1.5478	Reactive groups: 0

Topological Properties
Globularity: 0.0476465	Sterimol/B1: 2.13765	Sterimol/B2: 2.91478	Sterimol/B3: 3.41106
Sterimol/B4: 7.34138	Sterimol/L: 15.6152

Surface and Volume Properties
Accessible surface: 521.778	Positive charged surface: 370.041	Negative charged surface: 151.736	Volume: 282.75
Hydrophobic surface: 424.525	Hydrophilic surface: 97.253

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:

MMs00774422
CHEMBRIDGE-ZINC04651510