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SIAL-ZINC04517725
MMsINC code: MMs03916410
Type:
Ionized
Formula:
C
1
4
H
1
7
N
5
O
7
P-
SMILES:
P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2OC(=O)CCC)CO1)(=O)[O-]
InChI:
InChI=1/C14H18N5O7P/c1-2-3-8(20)25-11-10-7(4-23-27(21,22)26-10)24-14(11)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,14H,2-4H2,1H3,(H,21,22)(H2,15,16,17)/p-1/t7-,10-,11-,14+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=17.5719 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 398.292 g/mol
logS: -2.8534
SlogP: -1.0731
Reactive groups: 1
Topological Properties
Globularity: 0.152358
Sterimol/B1: 2.37276
Sterimol/B2: 3.46968
Sterimol/B3: 4.64069
Sterimol/B4: 10.6925
Sterimol/L: 15.4918
Surface and Volume Properties
Accessible surface: 600.742
Positive charged surface: 391.428
Negative charged surface: 209.315
Volume: 320.875
Hydrophobic surface: 271.004
Hydrophilic surface: 329.738
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Acid groups: 2
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 1
search links for this molecule:
Parent related molecule:
MMs03916409
SIAL-ZINC04517725