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ENAMINE-ZINC06049480
MMsINC code: MMs01651208
Type:
Neutral
Formula:
C
2
2
H
2
5
NO
4
SMILES:
O(c1ccccc1C(OCC(=O)NC1CCCCC1C)=O)c1ccccc1
InChI:
InChI=1/C22H25NO4/c1-16-9-5-7-13-19(16)23-21(24)15-26-22(25)18-12-6-8-14-20(18)27-17-10-3-2-4-11-17/h2-4,6,8,10-12,14,16,19H,5,7,9,13,15H2,1H3,(H,23,24)/t16-,19+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=87.4495 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 367.445 g/mol
logS: -5.3948
SlogP: 4.3306
Reactive groups: 0
Topological Properties
Globularity: 0.0614717
Sterimol/B1: 2.08378
Sterimol/B2: 3.53833
Sterimol/B3: 6.60296
Sterimol/B4: 6.80599
Sterimol/L: 19.2155
Surface and Volume Properties
Accessible surface: 667.62
Positive charged surface: 434.394
Negative charged surface: 233.226
Volume: 364.5
Hydrophobic surface: 583.783
Hydrophilic surface: 83.837
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Acid groups: 0
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
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Ions/Tautomers related molecules
: no related molecules available.