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PUBCHEM-ZINC04531992
MMsINC code: MMs03130066
Type:
Ionized
Formula:
C
2
4
H
3
3
O
4
-
SMILES:
O=C1CC2C(C3CCC(C(CCC(=O)[O-])C)C13C)CCC1=CC(=O)CCC12C
InChI:
InChI=1/C24H34O4/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/h12,14,17-20H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18+,19-,20+,23+,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)=94.6128 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 385.524 g/mol
logS: -5.60324
SlogP: 3.4797
Reactive groups: 1
Topological Properties
Globularity: 0.107005
Sterimol/B1: 3.63493
Sterimol/B2: 4.01488
Sterimol/B3: 4.15911
Sterimol/B4: 6.84681
Sterimol/L: 16.3974
Surface and Volume Properties
Accessible surface: 608.622
Positive charged surface: 393.396
Negative charged surface: 215.226
Volume: 391.75
Hydrophobic surface: 403.4
Hydrophilic surface: 205.222
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Acid groups: 2
Basic groups: 0
Chiral centers: 7
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:
MMs03130065
PUBCHEM-ZINC04531992