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NCID-ZINC04896768
MMsINC code: MMs02413810
Type:
Ionized
Formula:
C
2
4
H
3
5
O
4
-
SMILES:
OC1CC2CCC3C4CCC(C(CCC(=O)[O-])C)C4(C)C(=O)C=C3C2(CC1)C
InChI:
InChI=1/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h13-19,25H,4-12H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17+,18-,19+,23+,24-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=86.7053 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 387.54 g/mol
logS: -5.70905
SlogP: 3.2715
Reactive groups: 1
Topological Properties
Globularity: 0.103709
Sterimol/B1: 2.35263
Sterimol/B2: 4.17131
Sterimol/B3: 4.43131
Sterimol/B4: 6.67307
Sterimol/L: 18.6281
Surface and Volume Properties
Accessible surface: 610.758
Positive charged surface: 415.678
Negative charged surface: 195.08
Volume: 398.25
Hydrophobic surface: 411.672
Hydrophilic surface: 199.086
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Acid groups: 2
Basic groups: 0
Chiral centers: 8
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Parent related molecule:
MMs02413809
NCID-ZINC04896768