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SIAL-ZINC04545837

MMsINC code: MMs03921944

Type: Ionized
Formula: C26H42NO5-
SMILES:   OC1CC2C(C3CCC(C(CCC(=O)NCC(=O)[O-])C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-1/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.624 g/mol  logS: -6.06997  SlogP: 2.2594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803438  Sterimol/B1: 1.97287  Sterimol/B2: 4.09954  Sterimol/B3: 5.05373
  Sterimol/B4: 6.73127  Sterimol/L: 21.711 
 
 Surface and Volume Properties
  Accessible surface: 706.182  Positive charged surface: 493.374  Negative charged surface: 212.808  Volume: 456.125
  Hydrophobic surface: 450.499  Hydrophilic surface: 255.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 10
 
 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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MMs03921943
SIAL-ZINC04545837