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NCID-ZINC05833202
MMsINC code: MMs02504069
Type:
Ionized
Formula:
C
2
5
H
4
1
N
4
O
1
1
P+2
SMILES:
P(OCC1OC(N2C=CC(=O)NC2=O)CC1)(OCOC(=O)C[NH+]1CCCCC1)(OCOC(=O
)C[NH+]1CCCCC1)=O
InChI:
InChI=1/C25H39N4O11P/c30-21-9-14-29(25(33)26-21)22-8-7-20(40-22)17-37-41(34,38-18-35-23(31)15-27-10-3-1-4-11-27)39-19-36-24(32)16-28-12-5-2-6-13-28/h9,14,20,22H,1-8,10-13,15-19H2,(H,26,30,33)/p+2/t20-,22+/m0/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=-20.2686 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 604.594 g/mol
logS: -2.64085
SlogP: -2.2163
Reactive groups: 1
Topological Properties
Globularity: 0.0589529
Sterimol/B1: 2.097
Sterimol/B2: 2.39752
Sterimol/B3: 6.72445
Sterimol/B4: 10.8655
Sterimol/L: 22.4709
Surface and Volume Properties
Accessible surface: 949.461
Positive charged surface: 714.306
Negative charged surface: 235.155
Volume: 540
Hydrophobic surface: 674.467
Hydrophilic surface: 274.994
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Acid groups: 0
Basic groups: 2
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 0
Violations of Lipinski's rule: 2
Oprea's lead like rule: 0
search links for this molecule:
Parent related molecule:
MMs02504068
NCID-ZINC05833202