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NCID-ZINC01687646

 MMsINC code: MMs02320341
Type: Ionized
Formula: C19H21O3-
SMILES:   O(C)c1cc2c(c3c(cc2)C(CC)C(CC3)(C(=O)[O-])C)cc1
InChI:   InChI=1/C19H22O3/c1-4-17-16-7-5-12-11-13(22-3)6-8-14(12)15(16)9-10-19(17,2)18(20)21/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21)/p-1/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.374 g/mol  logS: -5.29224  SlogP: 3.04437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998061  Sterimol/B1: 1.969  Sterimol/B2: 2.38899  Sterimol/B3: 5.11932
  Sterimol/B4: 7.02846  Sterimol/L: 15.8359 
 
 Surface and Volume Properties
  Accessible surface: 524.375  Positive charged surface: 336.542  Negative charged surface: 177.195  Volume: 299.25
  Hydrophobic surface: 414.176  Hydrophilic surface: 110.199
 
 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:


MMs02320340
NCID-ZINC01687646