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ENAMINE-ZINC06785679
MMsINC code: MMs01696334
Type:
Tautomer
Formula:
C
2
1
H
2
7
NO
3
SMILES:
O(C)c1ccccc1COCC(O)CNC1CCCc2c1cccc2
InChI:
InChI=1/C21H27NO3/c1-24-21-12-5-3-8-17(21)14-25-15-18(23)13-22-20-11-6-9-16-7-2-4-10-19(16)20/h2-5,7-8,10,12,18,20,22-23H,6,9,11,13-15H2,1H3/t18-,20-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=87.9318 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 341.451 g/mol
logS: -3.78462
SlogP: 3.60177
Reactive groups: 0
Topological Properties
Globularity: 0.0346358
Sterimol/B1: 2.18075
Sterimol/B2: 2.96134
Sterimol/B3: 4.46841
Sterimol/B4: 6.6322
Sterimol/L: 19.2178
Surface and Volume Properties
Accessible surface: 647.686
Positive charged surface: 466.698
Negative charged surface: 180.988
Volume: 352.125
Hydrophobic surface: 588.068
Hydrophilic surface: 59.618
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
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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Parent related molecule:
MMs01696333
ENAMINE-ZINC06785679