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NCID-ZINC05649048

 MMsINC code: MMs02483350
Type: Ionized
Formula: C25H38NO4+
SMILES:   O1C2C3C(c4c(cc(C(C)C)c(OC)c4OC)C2[NH2+]C(C)C)(CCCC3(C)C)C1=O
InChI:   InChI=1/C25H37NO4/c1-13(2)15-12-16-17(20(29-8)19(15)28-7)25-11-9-10-24(5,6)22(25)21(30-23(25)27)18(16)26-14(3)4/h12-14,18,21-22,26H,9-11H2,1-8H3/p+1/t18-,21-,22+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.582 g/mol  logS: -6.22667  SlogP: 3.9387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2017  Sterimol/B1: 4.31727  Sterimol/B2: 4.76902  Sterimol/B3: 6.37451
  Sterimol/B4: 6.7348  Sterimol/L: 14.6219 
 
 Surface and Volume Properties
  Accessible surface: 667.562  Positive charged surface: 509.498  Negative charged surface: 158.065  Volume: 431.5
  Hydrophobic surface: 513.996  Hydrophilic surface: 153.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02483349
NCID-ZINC05649048