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NCID-ZINC05046164

 MMsINC code: MMs02431646
Type: Neutral
Formula: C18H21NO3
SMILES:   O(C)c1ccc2c(C3=CC(=O)CCC34C(N(CC4)C)C2)c1O
InChI:   InChI=1/C18H21NO3/c1-19-8-7-18-6-5-12(20)10-13(18)16-11(9-15(18)19)3-4-14(22-2)17(16)21/h3-4,10,15,21H,5-9H2,1-2H3/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -2.18957  SlogP: 2.39367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114643  Sterimol/B1: 2.10177  Sterimol/B2: 3.29201  Sterimol/B3: 3.94392
  Sterimol/B4: 9.13927  Sterimol/L: 13.911 
 
 Surface and Volume Properties
  Accessible surface: 499.196  Positive charged surface: 365.416  Negative charged surface: 133.78  Volume: 286.125
  Hydrophobic surface: 409.923  Hydrophilic surface: 89.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs02431647
NCID-ZINC05046164