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PUBCHEM-ZINC00411968
MMsINC code: MMs02678481
Type:
Neutral
Formula:
C
1
6
H
2
4
N
2
O
3
SMILES:
o1cccc1CNC(=O)CCC(=O)NC1CCCCC1C
InChI:
InChI=1/C16H24N2O3/c1-12-5-2-3-7-14(12)18-16(20)9-8-15(19)17-11-13-6-4-10-21-13/h4,6,10,12,14H,2-3,5,7-9,11H2,1H3,(H,17,19)(H,18,20)/t12-,14-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=12.6822 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 292.379 g/mol
logS: -2.8919
SlogP: 2.6373
Reactive groups: 0
Topological Properties
Globularity: 0.0356762
Sterimol/B1: 2.17611
Sterimol/B2: 3.09322
Sterimol/B3: 3.85216
Sterimol/B4: 6.68633
Sterimol/L: 18.8656
Surface and Volume Properties
Accessible surface: 585.064
Positive charged surface: 401.54
Negative charged surface: 183.524
Volume: 297.5
Hydrophobic surface: 460.595
Hydrophilic surface: 124.469
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
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
: no related molecules available.