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CHEMBRIDGE-ZINC02931408

 MMsINC code: MMs00742020
Type: Neutral
Formula: C18H31NO
SMILES:   O(CCNC(C)(C)C)c1c(cccc1C(C)C)C(C)C
InChI:   InChI=1/C18H31NO/c1-13(2)15-9-8-10-16(14(3)4)17(15)20-12-11-19-18(5,6)7/h8-10,13-14,19H,11-12H2,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.452 g/mol  logS: -4.56565  SlogP: 4.7003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136672  Sterimol/B1: 2.20427  Sterimol/B2: 2.5629  Sterimol/B3: 4.83937
  Sterimol/B4: 8.92088  Sterimol/L: 13.9132 
 
 Surface and Volume Properties
  Accessible surface: 574.565  Positive charged surface: 402.489  Negative charged surface: 172.076  Volume: 323.125
  Hydrophobic surface: 439.882  Hydrophilic surface: 134.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00742021
CHEMBRIDGE-ZINC02931408