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ASINEX-ZINC04976524
MMsINC code: MMs00420168
Type:
Ionized
Formula:
C
2
3
H
2
4
NO
3
-
SMILES:
O=C(N1CCCCC1)C1C(C(C(=O)[O-])C1c1ccccc1)c1ccccc1
InChI:
InChI=1/C23H25NO3/c25-22(24-14-8-3-9-15-24)20-18(16-10-4-1-5-11-16)21(23(26)27)19(20)17-12-6-2-7-13-17/h1-2,4-7,10-13,18-21H,3,8-9,14-15H2,(H,26,27)/p-1/t18-,19+,20-,21+
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=40.8953 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 362.449 g/mol
logS: -3.73722
SlogP: 2.5624
Reactive groups: 0
Topological Properties
Globularity: 0.165128
Sterimol/B1: 3.14
Sterimol/B2: 3.99737
Sterimol/B3: 6.08243
Sterimol/B4: 7.03372
Sterimol/L: 14.5377
Surface and Volume Properties
Accessible surface: 607.661
Positive charged surface: 341.009
Negative charged surface: 244.616
Volume: 367.875
Hydrophobic surface: 511.491
Hydrophilic surface: 96.17
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
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:
MMs00420167
ASINEX-ZINC04976524