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MDPI-ZINC03845362

 MMsINC code: MMs02178680
Type: Tautomer
Formula: C17H20O2
SMILES:   OC=1C2(CCC(C2(C)C)C=1C(=O)c1ccccc1)C
InChI:   InChI=1/C17H20O2/c1-16(2)12-9-10-17(16,3)15(19)13(12)14(18)11-7-5-4-6-8-11/h4-8,12,19H,9-10H2,1-3H3/t12-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.345 g/mol  logS: -3.84089  SlogP: 4.1375  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183094  Sterimol/B1: 2.32853  Sterimol/B2: 3.36053  Sterimol/B3: 4.75014
  Sterimol/B4: 6.25484  Sterimol/L: 12.8821 
 
 Surface and Volume Properties
  Accessible surface: 461.113  Positive charged surface: 278.431  Negative charged surface: 182.682  Volume: 266.375
  Hydrophobic surface: 351.422  Hydrophilic surface: 109.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02178677
MDPI-ZINC03845362