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MMsINC code: MMs03068389

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O(C)c1cc2c([nH]c(-c3cc(ccc3)C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C18H17NO3/c1-11-4-3-5-12(8-11)18-15(10-17(20)21)14-9-13(22-2)6-7-16(14)19-18/h3-9,19H,10H2,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0149 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -4.88558	SlogP: 2.44429	Reactive groups: 0

Topological Properties
Globularity: 0.0493342	Sterimol/B1: 2.53448	Sterimol/B2: 4.42943	Sterimol/B3: 4.53354
Sterimol/B4: 5.40767	Sterimol/L: 16.3173

Surface and Volume Properties
Accessible surface: 529.402	Positive charged surface: 314.785	Negative charged surface: 210.033	Volume: 288.125
Hydrophobic surface: 429.253	Hydrophilic surface: 100.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03068388
PUBCHEM-ZINC03746335