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PUBCHEM-ZINC05424559

 MMsINC code: MMs03266043
Type: Ionized
Formula: C20H27O4-
SMILES:   O(C(=O)C1=C2C(CC1(C)C)=CC1(CC(CC2(C1)C(=O)[O-])(C)C)C)C
InChI:   InChI=1/C20H28O4/c1-17(2)9-19(5)8-12-7-18(3,4)14(15(21)24-6)13(12)20(10-17,11-19)16(22)23/h8H,7,9-11H2,1-6H3,(H,22,23)/p-1/t19-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=89.7344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.432 g/mol  logS: -5.53027  SlogP: 2.7786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331775  Sterimol/B1: 2.76525  Sterimol/B2: 4.3248  Sterimol/B3: 5.044
  Sterimol/B4: 7.73817  Sterimol/L: 11.3457 
 
 Surface and Volume Properties
  Accessible surface: 533.466  Positive charged surface: 382.05  Negative charged surface: 151.416  Volume: 334.5
  Hydrophobic surface: 384.329  Hydrophilic surface: 149.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs03266042
PUBCHEM-ZINC05424559