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PUBCHEM-ZINC02863790
MMsINC code: MMs02945785
Type:
Neutral
Formula:
C
1
8
H
2
2
N
2
O
7
SMILES:
O(C(C(O)=O)C)c1ccc(cc1OC)C1NC(=O)NC(=C)C1C(OCC)=O
InChI:
InChI=1/C18H22N2O7/c1-5-26-17(23)14-9(2)19-18(24)20-15(14)11-6-7-12(13(8-11)25-4)27-10(3)16(21)22/h6-8,10,14-15H,2,5H2,1,3-4H3,(H,21,22)(H2,19,20,24)/t10-,14-,15+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=79.3213 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 378.381 g/mol
logS: -2.99852
SlogP: 1.6895
Reactive groups: 1
Topological Properties
Globularity: 0.105063
Sterimol/B1: 2.39736
Sterimol/B2: 4.38956
Sterimol/B3: 6.13666
Sterimol/B4: 6.53313
Sterimol/L: 18.1085
Surface and Volume Properties
Accessible surface: 644.026
Positive charged surface: 439.274
Negative charged surface: 204.752
Volume: 341.875
Hydrophobic surface: 355.305
Hydrophilic surface: 288.721
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 3
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
MMs02945786
PUBCHEM-ZINC02863790