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AURORAFEINCHEMIE-ZINC04062220
MMsINC code: MMs00465020
Type:
Ionized
Formula:
C
2
3
H
3
1
N
2
O
4
+
SMILES:
o1cccc1CNC(=O)C[NH+]1CCC2(O)C(CCCC2)C1c1ccccc1OC
InChI:
InChI=1/C23H30N2O4/c1-28-20-10-3-2-8-18(20)22-19-9-4-5-11-23(19,27)12-13-25(22)16-21(26)24-15-17-7-6-14-29-17/h2-3,6-8,10,14,19,22,27H,4-5,9,11-13,15-16H2,1H3,(H,24,26)/p+1/t19-,22-,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)=55.0543 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 399.511 g/mol
logS: -4.46813
SlogP: 2.2175
Reactive groups: 0
Topological Properties
Globularity: 0.16781
Sterimol/B1: 2.28442
Sterimol/B2: 4.64988
Sterimol/B3: 7.13743
Sterimol/B4: 7.21824
Sterimol/L: 17.1925
Surface and Volume Properties
Accessible surface: 663.535
Positive charged surface: 464.746
Negative charged surface: 198.789
Volume: 400.875
Hydrophobic surface: 581.397
Hydrophilic surface: 82.138
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 1
Chiral centers: 3
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:
MMs00465019
AURORAFEINCHEMIE-ZINC04062220