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NCID-ZINC01601960
MMsINC code: MMs02254841
Type:
Ionized
Formula:
C
2
4
H
2
3
O
2
-
SMILES:
O=C([O-])CC1c2c(CCC1c1cc(ccc1)C)c1c(cc2)c(ccc1)C
InChI:
InChI=1/C24H24O2/c1-15-5-3-7-17(13-15)19-10-12-21-20-8-4-6-16(2)18(20)9-11-22(21)23(19)14-24(25)26/h3-9,11,13,19,23H,10,12,14H2,1-2H3,(H,25,26)/p-1/t19-,23+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=83.6492 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 343.446 g/mol
logS: -7.28832
SlogP: 4.41021
Reactive groups: 0
Topological Properties
Globularity: 0.101528
Sterimol/B1: 2.43539
Sterimol/B2: 3.5286
Sterimol/B3: 5.79035
Sterimol/B4: 7.36015
Sterimol/L: 16.7159
Surface and Volume Properties
Accessible surface: 605.86
Positive charged surface: 338.416
Negative charged surface: 255.547
Volume: 353.5
Hydrophobic surface: 523.336
Hydrophilic surface: 82.524
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Acid groups: 2
Basic groups: 0
Chiral centers: 2
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:
MMs02254840
NCID-ZINC01601960