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PUBCHEM-ZINC00566566

 MMsINC code: MMs02705085
Type: Neutral
Formula: C18H23NO3
SMILES:   O(C)c1cc(ccc1OC)\C=C\C(=O)NC1C2CC(C1)CC2
InChI:   InChI=1/C18H23NO3/c1-21-16-7-4-12(11-17(16)22-2)5-8-18(20)19-15-10-13-3-6-14(15)9-13/h4-5,7-8,11,13-15H,3,6,9-10H2,1-2H3,(H,19,20)/b8-5+/t13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.70846  SlogP: 3.0218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363581  Sterimol/B1: 1.969  Sterimol/B2: 3.82647  Sterimol/B3: 3.91754
  Sterimol/B4: 7.56635  Sterimol/L: 17.0248 
 
 Surface and Volume Properties
  Accessible surface: 581.069  Positive charged surface: 430.072  Negative charged surface: 150.997  Volume: 306.875
  Hydrophobic surface: 524.325  Hydrophilic surface: 56.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.