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PUBCHEM-ZINC06487642
MMsINC code: MMs03762488
Type:
Ionized
Formula:
C
2
3
H
2
6
NO
3
+
SMILES:
O1c2cc(ccc2OC1)C1C2C([NH+](C1)C(C)c1ccccc1)CCCC2=O
InChI:
InChI=1/C23H25NO3/c1-15(16-6-3-2-4-7-16)24-13-18(23-19(24)8-5-9-20(23)25)17-10-11-21-22(12-17)27-14-26-21/h2-4,6-7,10-12,15,18-19,23H,5,8-9,13-14H2,1H3/p+1/t15-,18-,19-,23-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=74.6356 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 364.465 g/mol
logS: -3.88915
SlogP: 2.9919
Reactive groups: 0
Topological Properties
Globularity: 0.135077
Sterimol/B1: 2.53053
Sterimol/B2: 5.26885
Sterimol/B3: 5.32342
Sterimol/B4: 7.27814
Sterimol/L: 14.8832
Surface and Volume Properties
Accessible surface: 617.194
Positive charged surface: 408.2
Negative charged surface: 208.994
Volume: 367.25
Hydrophobic surface: 503.799
Hydrophilic surface: 113.395
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 1
Chiral centers: 4
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:
MMs03762487
PUBCHEM-ZINC06487642