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NCID-ZINC04972824
MMsINC code: MMs02421593
Type:
Tautomer
Formula:
C
2
8
H
4
6
O
2
SMILES:
O=C/1CC2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(C\C\1=C/O)C)C
InChI:
InChI=1/C28H46O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-21-15-26(30)20(17-29)16-28(21,5)25(22)13-14-27(23,24)4/h17-19,21-25,29H,6-16H2,1-5H3/b20-17-/t19-,21+,22-,23-,24+,25-,27-,28+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=194.26 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 414.674 g/mol
logS: -10.9558
SlogP: 7.7286
Reactive groups: 1
Topological Properties
Globularity: 0.0489489
Sterimol/B1: 3.75279
Sterimol/B2: 3.86679
Sterimol/B3: 4.30426
Sterimol/B4: 5.24181
Sterimol/L: 21.0655
Surface and Volume Properties
Accessible surface: 694.196
Positive charged surface: 506.07
Negative charged surface: 188.126
Volume: 448.75
Hydrophobic surface: 530.678
Hydrophilic surface: 163.518
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 0
Chiral centers: 8
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 1
search links for this molecule:
Parent related molecule:
MMs02421590
NCID-ZINC04972824