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ENAMINE-ZINC07060552

 MMsINC code: MMs01721573
Type: Tautomer
Formula: C18H29NO3
SMILES:   O(CC(O)CN1CCCCC1CO)c1c(C)c(ccc1C)C
InChI:   InChI=1/C18H29NO3/c1-13-7-8-14(2)18(15(13)3)22-12-17(21)10-19-9-5-4-6-16(19)11-20/h7-8,16-17,20-21H,4-6,9-12H2,1-3H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -2.47708  SlogP: 2.19836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047175  Sterimol/B1: 2.96862  Sterimol/B2: 3.32018  Sterimol/B3: 3.39642
  Sterimol/B4: 7.32834  Sterimol/L: 16.4652 
 
 Surface and Volume Properties
  Accessible surface: 581.796  Positive charged surface: 429.793  Negative charged surface: 152.003  Volume: 322.5
  Hydrophobic surface: 509.699  Hydrophilic surface: 72.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01721572
ENAMINE-ZINC07060552