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CHEMDIV-ZINC00044984

 MMsINC code: MMs00829839
Type: Neutral
Formula: C20H21NO3
SMILES:   O1c2c(-c3c(cccc3)C1=O)ccc(O)c2CN1CCC(CC1)C
InChI:   InChI=1/C20H21NO3/c1-13-8-10-21(11-9-13)12-17-18(22)7-6-15-14-4-2-3-5-16(14)20(23)24-19(15)17/h2-7,13,22H,8-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -5.47043  SlogP: 4.0901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871398  Sterimol/B1: 2.39736  Sterimol/B2: 2.9319  Sterimol/B3: 4.91629
  Sterimol/B4: 7.638  Sterimol/L: 15.5493 
 
 Surface and Volume Properties
  Accessible surface: 542.669  Positive charged surface: 354.624  Negative charged surface: 178.883  Volume: 314.875
  Hydrophobic surface: 433.556  Hydrophilic surface: 109.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00829840
CHEMDIV-ZINC00044984