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PUBCHEM-ZINC03755072

 MMsINC code: MMs03070651
Type: Neutral
Formula: C20H21NO3
SMILES:   O(CC)c1ccc(cc1)-c1[nH]c2c(c1CC(O)=O)c(cc(c2)C)C
InChI:   InChI=1/C20H21NO3/c1-4-24-15-7-5-14(6-8-15)20-16(11-18(22)23)19-13(3)9-12(2)10-17(19)21-20/h5-10,21H,4,11H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -5.42626  SlogP: 4.47751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329227  Sterimol/B1: 3.07824  Sterimol/B2: 3.1676  Sterimol/B3: 4.11655
  Sterimol/B4: 6.00271  Sterimol/L: 18.0154 
 
 Surface and Volume Properties
  Accessible surface: 585.613  Positive charged surface: 361.559  Negative charged surface: 220.896  Volume: 322.375
  Hydrophobic surface: 456.294  Hydrophilic surface: 129.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03070652
PUBCHEM-ZINC03755072