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MMsINC code: MMs03070257

Type: Ionized
Formula: C₁₉H₁₈NO₃-

SMILES:

O(CC)c1cc(ccc1)-c1[nH]c2c(cccc2C)c1CC(=O)[O-]

InChI:

InChI=1/C19H19NO3/c1-3-23-14-8-5-7-13(10-14)19-16(11-17(21)22)15-9-4-6-12(2)18(15)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)=58.5662 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -4.89934	SlogP: 2.83439	Reactive groups: 0

Topological Properties
Globularity: 0.0701848	Sterimol/B1: 2.54287	Sterimol/B2: 4.83424	Sterimol/B3: 5.18903
Sterimol/B4: 5.48776	Sterimol/L: 16.4566

Surface and Volume Properties
Accessible surface: 561.028	Positive charged surface: 328.65	Negative charged surface: 227.943	Volume: 304.875
Hydrophobic surface: 445.361	Hydrophilic surface: 115.667

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:

MMs03070256
PUBCHEM-ZINC03752504