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ENAMINE-ZINC06423162
MMsINC code: MMs01663101
Type:
Neutral
Formula:
C
2
4
H
2
7
NO
5
SMILES:
O1c2c(cccc2)C(=O)C=C1C(OCC(=O)NC(C)C12CC3CC(C1)CC(C2)C3)=O
InChI:
InChI=1/C24H27NO5/c1-14(24-10-15-6-16(11-24)8-17(7-15)12-24)25-22(27)13-29-23(28)21-9-19(26)18-4-2-3-5-20(18)30-21/h2-5,9,14-17H,6-8,10-13H2,1H3,(H,25,27)/t14-,15-,16+,17-,24-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=102.076 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 409.482 g/mol
logS: -7.40626
SlogP: 3.4099
Reactive groups: 1
Topological Properties
Globularity: 0.0454536
Sterimol/B1: 2.20141
Sterimol/B2: 3.32285
Sterimol/B3: 6.11159
Sterimol/B4: 6.28625
Sterimol/L: 20.2816
Surface and Volume Properties
Accessible surface: 675.202
Positive charged surface: 441.359
Negative charged surface: 233.844
Volume: 385
Hydrophobic surface: 534.25
Hydrophilic surface: 140.952
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.