MMsINC Database Search


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MMsINC code: MMs00942511

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

O=C1C(NC2CCCCC2)\C(=N\CC2CCC(CC2)C(O)=O)\C1=O

InChI:

InChI=1/C18H26N2O4/c21-16-14(15(17(16)22)20-13-4-2-1-3-5-13)19-10-11-6-8-12(9-7-11)18(23)24/h11-13,15,20H,1-10H2,(H,23,24)/b19-14-/t11-,12-,15-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9165 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -2.85085	SlogP: 1.7611	Reactive groups: 0

Topological Properties
Globularity: 0.0705125	Sterimol/B1: 2.75919	Sterimol/B2: 3.26008	Sterimol/B3: 4.84876
Sterimol/B4: 5.93419	Sterimol/L: 18.0143

Surface and Volume Properties
Accessible surface: 605.531	Positive charged surface: 407.443	Negative charged surface: 187.208	Volume: 325.5
Hydrophobic surface: 401.087	Hydrophilic surface: 204.444

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00942513
CHEMDIV-ZINC04687984