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PUBCHEM-ZINC00000828

 MMsINC code: MMs02625265
Type: Neutral
Formula: C19H22O2
SMILES:   OC(=O)C(C)c1c2c(cccc2)c(cc1)C1CCCCC1
InChI:   InChI=1/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.383 g/mol  logS: -6.44338  SlogP: 5.0756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111388  Sterimol/B1: 2.40661  Sterimol/B2: 2.47481  Sterimol/B3: 5.06226
  Sterimol/B4: 7.40163  Sterimol/L: 14.538 
 
 Surface and Volume Properties
  Accessible surface: 518.743  Positive charged surface: 336.624  Negative charged surface: 172.97  Volume: 289.5
  Hydrophobic surface: 414.463  Hydrophilic surface: 104.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02625266
PUBCHEM-ZINC00000828