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NCID-ZINC05822377

 MMsINC code: MMs02502314
Type: Neutral
Formula: C20H29NO3
SMILES:   O(CC)c1cc2c(cc1O)C(N)CC1C3CCC(O)C3(CCC12)C
InChI:   InChI=1/C20H29NO3/c1-3-24-18-10-12-11-6-7-20(2)15(4-5-19(20)23)13(11)8-16(21)14(12)9-17(18)22/h9-11,13,15-16,19,22-23H,3-8,21H2,1-2H3/t11-,13-,15+,16-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.456 g/mol  logS: -3.28552  SlogP: 3.5607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770609  Sterimol/B1: 2.55621  Sterimol/B2: 3.5169  Sterimol/B3: 3.52996
  Sterimol/B4: 7.77948  Sterimol/L: 15.143 
 
 Surface and Volume Properties
  Accessible surface: 569.548  Positive charged surface: 435.538  Negative charged surface: 134.01  Volume: 331.75
  Hydrophobic surface: 385.866  Hydrophilic surface: 183.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs02502315
NCID-ZINC05822377