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AURORAFEINCHEMIE-ZINC04264797
MMsINC code: MMs00469114
Type:
Neutral
Formula:
C
2
7
H
3
2
O
2
SMILES:
OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C#Cc1ccccc1
InChI:
InChI=1/C27H32O2/c1-25-14-11-21(28)18-20(25)8-9-22-23(25)12-15-26(2)24(22)13-17-27(26,29)16-10-19-6-4-3-5-7-19/h3-7,18,22-24,29H,8-9,11-15,17H2,1-2H3/t22-,23+,24-,25+,26-,27+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=131.474 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 388.551 g/mol
logS: -7.16021
SlogP: 5.30111
Reactive groups: 1
Topological Properties
Globularity: 0.110429
Sterimol/B1: 2.68505
Sterimol/B2: 5.01382
Sterimol/B3: 5.43918
Sterimol/B4: 5.59697
Sterimol/L: 17.2635
Surface and Volume Properties
Accessible surface: 643.216
Positive charged surface: 403.747
Negative charged surface: 239.468
Volume: 402.875
Hydrophobic surface: 530.3
Hydrophilic surface: 112.916
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 6
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.