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FDA-ZINC03831601
MMsINC code: MMs01727480
Type:
Ionized
Formula:
C
2
4
H
3
9
O
4
-
SMILES:
OC1C2C3CCC(C(CCC(=O)[O-])C)C3(CCC2C2(C(C1)CC(O)CC2)C)C
InChI:
InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19-,20-,22-,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)=114.623 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 391.572 g/mol
logS: -6.5243
SlogP: 3.1432
Reactive groups: 0
Topological Properties
Globularity: 0.0796189
Sterimol/B1: 2.12592
Sterimol/B2: 3.34214
Sterimol/B3: 4.10404
Sterimol/B4: 6.98282
Sterimol/L: 19.7761
Surface and Volume Properties
Accessible surface: 624.195
Positive charged surface: 437.878
Negative charged surface: 186.317
Volume: 407.375
Hydrophobic surface: 408.771
Hydrophilic surface: 215.424
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Acid groups: 2
Basic groups: 0
Chiral centers: 10
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:
MMs01727479
FDA-ZINC03831601