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PUBCHEM-ZINC05229223
MMsINC code: MMs03226018
Type:
Neutral
Formula:
C
2
5
H
3
2
O
5
SMILES:
O(C(=O)C)C1(C(=O)C)C2(C(CC1=C)C1C(CC2)C2(C(=CC(=O)CC2)C(OC)=
C1)C)C
InChI:
InChI=1/C25H32O5/c1-14-11-20-18-13-22(29-6)21-12-17(28)7-9-23(21,4)19(18)8-10-24(20,5)25(14,15(2)26)30-16(3)27/h12-13,18-20H,1,7-11H2,2-6H3/t18-,19+,20+,23-,24-,25-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=163.149 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 412.526 g/mol
logS: -4.33994
SlogP: 4.3254
Reactive groups: 1
Topological Properties
Globularity: 0.257471
Sterimol/B1: 3.7164
Sterimol/B2: 3.88597
Sterimol/B3: 5.51597
Sterimol/B4: 7.18506
Sterimol/L: 14.9344
Surface and Volume Properties
Accessible surface: 594.073
Positive charged surface: 385.187
Negative charged surface: 208.886
Volume: 398
Hydrophobic surface: 459.326
Hydrophilic surface: 134.747
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
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: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.