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NCID-ZINC04403984
MMsINC code: MMs02384994
Type:
Ionized
Formula:
C
2
2
H
3
1
O
3
-
SMILES:
O=C1CCC2(C3C(C4CCC(C(C(=O)[O-])C)C4(CC3)C)CCC2=C1)C
InChI:
InChI=1/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18+,19+,21+,22-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=82.1962 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 343.487 g/mol
logS: -6.96362
SlogP: 3.5205
Reactive groups: 1
Topological Properties
Globularity: 0.15057
Sterimol/B1: 3.32812
Sterimol/B2: 4.44543
Sterimol/B3: 4.78004
Sterimol/B4: 4.89233
Sterimol/L: 15.3937
Surface and Volume Properties
Accessible surface: 551
Positive charged surface: 363.95
Negative charged surface: 187.05
Volume: 354.875
Hydrophobic surface: 397.547
Hydrophilic surface: 153.453
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
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
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Parent related molecule:
MMs02384993
NCID-ZINC04403984