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ENAMINE-ZINC03465011
MMsINC code: MMs01459132
Type:
Neutral
Formula:
C
2
3
H
2
7
NO
4
SMILES:
O(CCCC)c1ccc(cc1)C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:
InChI=1/C23H27NO4/c1-2-3-15-27-19-13-11-18(12-14-19)23(26)28-16-22(25)24-21-10-6-8-17-7-4-5-9-20(17)21/h4-5,7,9,11-14,21H,2-3,6,8,10,15-16H2,1H3,(H,24,25)/t21-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=85.2723 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 381.472 g/mol
logS: -5.70252
SlogP: 4.31157
Reactive groups: 0
Topological Properties
Globularity: 0.0407236
Sterimol/B1: 2.80966
Sterimol/B2: 3.29755
Sterimol/B3: 5.00694
Sterimol/B4: 7.49162
Sterimol/L: 21.3381
Surface and Volume Properties
Accessible surface: 706.758
Positive charged surface: 469.505
Negative charged surface: 237.253
Volume: 382
Hydrophobic surface: 603.09
Hydrophilic surface: 103.668
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 1
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.