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PUBCHEM-ZINC02011876

 MMsINC code: MMs02849754
Type: Neutral
Formula: C20H29NO3
SMILES:   O(C(=O)C(O)(C1CCCC1)c1ccccc1)C1CCN(CC1C)C
InChI:   InChI=1/C20H29NO3/c1-15-14-21(2)13-12-18(15)24-19(22)20(23,17-10-6-7-11-17)16-8-4-3-5-9-16/h3-5,8-9,15,17-18,23H,6-7,10-14H2,1-2H3/t15-,18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.456 g/mol  logS: -3.87526  SlogP: 3.2593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824047  Sterimol/B1: 3.37265  Sterimol/B2: 3.47048  Sterimol/B3: 4.17823
  Sterimol/B4: 8.08148  Sterimol/L: 14.7616 
 
 Surface and Volume Properties
  Accessible surface: 589.228  Positive charged surface: 443.323  Negative charged surface: 145.905  Volume: 342.375
  Hydrophobic surface: 532.244  Hydrophilic surface: 56.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02849755
PUBCHEM-ZINC02011876