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ENAMINE-ZINC04989086
MMsINC code: MMs01573117
Type:
Neutral
Formula:
C
2
2
H
2
4
ClNO
5
SMILES:
Clc1cc(ccc1)C(NC(=O)COC(=O)c1ccc(OCC2OCCC2)cc1)C
InChI:
InChI=1/C22H24ClNO5/c1-15(17-4-2-5-18(23)12-17)24-21(25)14-29-22(26)16-7-9-19(10-8-16)28-13-20-6-3-11-27-20/h2,4-5,7-10,12,15,20H,3,6,11,13-14H2,1H3,(H,24,25)/t15-,20+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=93.7976 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 417.889 g/mol
logS: -5.51398
SlogP: 4.0275
Reactive groups: 0
Topological Properties
Globularity: 0.023746
Sterimol/B1: 1.9849
Sterimol/B2: 2.92933
Sterimol/B3: 5.56763
Sterimol/B4: 6.76178
Sterimol/L: 23.0997
Surface and Volume Properties
Accessible surface: 745.31
Positive charged surface: 446.332
Negative charged surface: 298.978
Volume: 391.25
Hydrophobic surface: 628.359
Hydrophilic surface: 116.951
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
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.