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MDPI-ZINC04266236

 MMsINC code: MMs02185567
Type: Neutral
Formula: C15H22O3
SMILES:   O=C1/C(/C2CCC1(C)C2(C)C)=C/C(CC)C(O)=O
InChI:   InChI=1/C15H22O3/c1-5-9(13(17)18)8-10-11-6-7-15(4,12(10)16)14(11,2)3/h8-9,11H,5-7H2,1-4H3,(H,17,18)/b10-8+/t9-,11+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.338 g/mol  logS: -2.99366  SlogP: 3.0488  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.208185  Sterimol/B1: 2.27502  Sterimol/B2: 3.96413  Sterimol/B3: 4.67969
  Sterimol/B4: 6.34305  Sterimol/L: 11.7731 
 
 Surface and Volume Properties
  Accessible surface: 459.161  Positive charged surface: 296.756  Negative charged surface: 162.405  Volume: 256.875
  Hydrophobic surface: 272.822  Hydrophilic surface: 186.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02185568
MDPI-ZINC04266236