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AURORAFEINCHEMIE-ZINC02367200
MMsINC code: MMs00452734
Type:
Neutral
Formula:
C
1
4
H
2
0
N
2
O
3
SMILES:
OC(=O)C(NC(=O)NC(CC)C)Cc1ccccc1
InChI:
InChI=1/C14H20N2O3/c1-3-10(2)15-14(19)16-12(13(17)18)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H,17,18)(H2,15,16,19)/t10-,12-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=15.526 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 264.325 g/mol
logS: -2.28573
SlogP: 1.77997
Reactive groups: 1
Topological Properties
Globularity: 0.100579
Sterimol/B1: 3.06455
Sterimol/B2: 3.31707
Sterimol/B3: 3.63738
Sterimol/B4: 8.66947
Sterimol/L: 12.3398
Surface and Volume Properties
Accessible surface: 517.702
Positive charged surface: 326.602
Negative charged surface: 191.1
Volume: 265.25
Hydrophobic surface: 350.913
Hydrophilic surface: 166.789
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 3
Acid groups: 0
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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Ions/Tautomers related molecules
MMs00452735
AURORAFEINCHEMIE-ZINC02367200