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PUBCHEM-ZINC06200974
MMsINC code: MMs03608474
Type:
Neutral
Formula:
C
2
1
H
2
8
N
2
O
5
SMILES:
O1C(CNC(=O)C(C\C=C\CCC1=O)CC(=O)NC(CO)C)c1ccccc1
InChI:
InChI=1/C21H28N2O5/c1-15(14-24)23-19(25)12-17-10-6-3-7-11-20(26)28-18(13-22-21(17)27)16-8-4-2-5-9-16/h2-6,8-9,15,17-18,24H,7,10-14H2,1H3,(H,22,27)(H,23,25)/b6-3+/t15-,17-,18-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=170.718 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 388.464 g/mol
logS: -2.17524
SlogP: 1.726
Reactive groups: 0
Topological Properties
Globularity: 0.208393
Sterimol/B1: 3.47283
Sterimol/B2: 4.09877
Sterimol/B3: 5.49433
Sterimol/B4: 7.23717
Sterimol/L: 14.0729
Surface and Volume Properties
Accessible surface: 595.268
Positive charged surface: 428.633
Negative charged surface: 166.634
Volume: 371.25
Hydrophobic surface: 446.053
Hydrophilic surface: 149.215
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
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
: no related molecules available.