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IFLAB-ZINC00129845

 MMsINC code: MMs01974601
Type: Neutral
Formula: C18H25NO5
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)C1CCCCC1C(O)=O
InChI:   InChI=1/C18H25NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.4 g/mol  logS: -2.78486  SlogP: 2.25347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636544  Sterimol/B1: 2.51524  Sterimol/B2: 2.67914  Sterimol/B3: 4.94659
  Sterimol/B4: 6.8097  Sterimol/L: 18.3478 
 
 Surface and Volume Properties
  Accessible surface: 617.491  Positive charged surface: 473.56  Negative charged surface: 143.931  Volume: 325.25
  Hydrophobic surface: 492.691  Hydrophilic surface: 124.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01974602
IFLAB-ZINC00129845