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PUBCHEM-ZINC04216904

 MMsINC code: MMs03102315
Type: Neutral
Formula: C18H21NO2
SMILES:   O1C2C34C(C(N(CC3)C)Cc3c4c1c(O)cc3)CC=C2C
InChI:   InChI=1/C18H21NO2/c1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -2.06853  SlogP: 2.61737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300363  Sterimol/B1: 2.30988  Sterimol/B2: 4.02294  Sterimol/B3: 4.20007
  Sterimol/B4: 7.61003  Sterimol/L: 12.03 
 
 Surface and Volume Properties
  Accessible surface: 468.882  Positive charged surface: 354.327  Negative charged surface: 114.556  Volume: 275.375
  Hydrophobic surface: 393.085  Hydrophilic surface: 75.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03102316
PUBCHEM-ZINC04216904