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PUBCHEM-ZINC04593057
MMsINC code: MMs03139210
Type:
Neutral
Formula:
C
2
6
H
3
3
NO
4
SMILES:
O(C(=O)c1ccc(N2C(=O)C3C(C4CC3CC4)C2=O)cc1)C1CC(CCC1C(C)C)C
InChI:
InChI=1/C26H33NO4/c1-14(2)20-11-4-15(3)12-21(20)31-26(30)16-7-9-19(10-8-16)27-24(28)22-17-5-6-18(13-17)23(22)25(27)29/h7-10,14-15,17-18,20-23H,4-6,11-13H2,1-3H3/t15-,17-,18+,20-,21-,22-,23+/m1/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=151.229 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 423.553 g/mol
logS: -7.12639
SlogP: 4.8397
Reactive groups: 0
Topological Properties
Globularity: 0.105282
Sterimol/B1: 2.52902
Sterimol/B2: 3.50847
Sterimol/B3: 5.88328
Sterimol/B4: 7.63239
Sterimol/L: 17.3206
Surface and Volume Properties
Accessible surface: 681.708
Positive charged surface: 449.816
Negative charged surface: 231.892
Volume: 418.5
Hydrophobic surface: 548.338
Hydrophilic surface: 133.37
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 7
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.