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NCID-ZINC05327931
MMsINC code: MMs02451220
Type:
Neutral
Formula:
C
2
0
H
3
1
N
4
O
7
P
SMILES:
P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1OC(=O)C)(=O)(N1CC1(C)C)N1CC1(
C)C
InChI:
InChI=1/C20H31N4O7P/c1-12-8-22(18(27)21-17(12)26)16-7-14(30-13(2)25)15(31-16)9-29-32(28,23-10-19(23,3)4)24-11-20(24,5)6/h8,14-16H,7,9-11H2,1-6H3,(H,21,26,27)/t14-,15-,16-,23+,24+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=97.8308 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 470.463 g/mol
logS: -2.03206
SlogP: 0.7316
Reactive groups: 1
Topological Properties
Globularity: 0.130495
Sterimol/B1: 2.24619
Sterimol/B2: 3.51097
Sterimol/B3: 6.64577
Sterimol/B4: 9.99077
Sterimol/L: 16.8652
Surface and Volume Properties
Accessible surface: 728.595
Positive charged surface: 469.233
Negative charged surface: 259.362
Volume: 422
Hydrophobic surface: 556.808
Hydrophilic surface: 171.787
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.