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PUBCHEM-ZINC04831157

 MMsINC code: MMs03176996
Type: Neutral
Formula: C18H21NO3
SMILES:   O=C1N2C3C(CC1)CCCC3(c1c2cccc1)CCC(O)=O
InChI:   InChI=1/C18H21NO3/c20-15-8-7-12-4-3-10-18(11-9-16(21)22)13-5-1-2-6-14(13)19(15)17(12)18/h1-2,5-6,12,17H,3-4,7-11H2,(H,21,22)/t12-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -2.86996  SlogP: 3.0983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.442676  Sterimol/B1: 2.72615  Sterimol/B2: 3.4303  Sterimol/B3: 6.02405
  Sterimol/B4: 7.29189  Sterimol/L: 10.7211 
 
 Surface and Volume Properties
  Accessible surface: 498.373  Positive charged surface: 316.77  Negative charged surface: 181.602  Volume: 286.25
  Hydrophobic surface: 361.633  Hydrophilic surface: 136.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03176997
PUBCHEM-ZINC04831157