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MMsINC code: MMs03070276

Type: Ionized
Formula: C₁₉H₁₈NO₃-

SMILES:

O(CC)c1ccccc1-c1[nH]c2c(cc(cc2)C)c1CC(=O)[O-]

InChI:

InChI=1/C19H19NO3/c1-3-23-17-7-5-4-6-13(17)19-15(11-18(21)22)14-10-12(2)8-9-16(14)20-19/h4-10,20H,3,11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.919 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -5.21279	SlogP: 2.83439	Reactive groups: 0

Topological Properties
Globularity: 0.113983	Sterimol/B1: 2.22761	Sterimol/B2: 2.52511	Sterimol/B3: 4.86745
Sterimol/B4: 9.40008	Sterimol/L: 14.8463

Surface and Volume Properties
Accessible surface: 545.976	Positive charged surface: 314.178	Negative charged surface: 227.252	Volume: 306.875
Hydrophobic surface: 429.432	Hydrophilic surface: 116.544

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:

MMs03070275
PUBCHEM-ZINC03752532