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NCID-ZINC01687647

 MMsINC code: MMs02320342
Type: Neutral
Formula: C19H22O3
SMILES:   O(C)c1cc2c(c3c(cc2)C(CC)C(CC3)(C(O)=O)C)cc1
InChI:   InChI=1/C19H22O3/c1-4-17-16-7-5-12-11-13(22-3)6-8-14(12)15(16)9-10-19(17,2)18(20)21/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.382 g/mol  logS: -5.03179  SlogP: 4.37907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827866  Sterimol/B1: 1.98971  Sterimol/B2: 2.4594  Sterimol/B3: 4.76383
  Sterimol/B4: 6.84957  Sterimol/L: 16.1733 
 
 Surface and Volume Properties
  Accessible surface: 520.864  Positive charged surface: 339.347  Negative charged surface: 169.636  Volume: 297.125
  Hydrophobic surface: 397.524  Hydrophilic surface: 123.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02320343
NCID-ZINC01687647