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PUBCHEM-ZINC06067842

 MMsINC code: MMs03520804
Type: Ionized
Formula: C19H23O4-
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C(=O)[O-]
InChI:   InChI=1/C19H24O4/c1-18-8-7-15-13(14(18)4-5-16(18)21)3-2-11-10-12(20)6-9-19(11,15)17(22)23/h10,13-15H,2-9H2,1H3,(H,22,23)/p-1/t13-,14-,15-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.389 g/mol  logS: -3.34699  SlogP: 1.8174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.213703  Sterimol/B1: 3.239  Sterimol/B2: 3.31465  Sterimol/B3: 5.2159
  Sterimol/B4: 5.80633  Sterimol/L: 13.2278 
 
 Surface and Volume Properties
  Accessible surface: 490.272  Positive charged surface: 302.038  Negative charged surface: 188.233  Volume: 303.375
  Hydrophobic surface: 332.695  Hydrophilic surface: 157.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03520803
PUBCHEM-ZINC06067842