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NCID-ZINC01651675

 MMsINC code: MMs02290995
Type: Ionized
Formula: C15H21O2-
SMILES:   O=C([O-])/C/1=C\CCC(C2C(CC\1)C(C2)(C)C)=C
InChI:   InChI=1/C15H22O2/c1-10-5-4-6-11(14(16)17)7-8-13-12(10)9-15(13,2)3/h6,12-13H,1,4-5,7-9H2,2-3H3,(H,16,17)/p-1/b11-6+/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=49.1472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.331 g/mol  logS: -4.78766  SlogP: 2.4552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264254  Sterimol/B1: 2.74627  Sterimol/B2: 4.18572  Sterimol/B3: 4.7429
  Sterimol/B4: 5.41138  Sterimol/L: 12.1409 
 
 Surface and Volume Properties
  Accessible surface: 441.205  Positive charged surface: 242.919  Negative charged surface: 145.667  Volume: 252.5
  Hydrophobic surface: 296.333  Hydrophilic surface: 144.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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MMs02290994
NCID-ZINC01651675