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IFLAB-ZINC01773341
MMsINC code: MMs01985571
Type:
Neutral
Formula:
C
1
8
H
1
9
NO
4
SMILES:
O(CCCC(=O)Nc1cc(ccc1)C(O)=O)c1ccc(cc1)C
InChI:
InChI=1/C18H19NO4/c1-13-7-9-16(10-8-13)23-11-3-6-17(20)19-15-5-2-4-14(12-15)18(21)22/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,19,20)(H,21,22)
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=68.7604 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 313.353 g/mol
logS: -3.9587
SlogP: 3.49092
Reactive groups: 0
Topological Properties
Globularity: 0.0119781
Sterimol/B1: 2.4766
Sterimol/B2: 3.07339
Sterimol/B3: 4.35386
Sterimol/B4: 4.83409
Sterimol/L: 19.7395
Surface and Volume Properties
Accessible surface: 610.377
Positive charged surface: 376.942
Negative charged surface: 233.435
Volume: 303.625
Hydrophobic surface: 464.7
Hydrophilic surface: 145.677
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 0
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
MMs01985572
IFLAB-ZINC01773341