MMsINC Database Search


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MMsINC code: MMs03068396

Type: Ionized
Formula: C₁₉H₁₈NO₃-

SMILES:

O(C)c1cc2c([nH]c(-c3ccc(cc3C)C)c2CC(=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6777 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -5.3595	SlogP: 2.75271	Reactive groups: 0

Topological Properties
Globularity: 0.0606987	Sterimol/B1: 2.68262	Sterimol/B2: 3.93361	Sterimol/B3: 4.43287
Sterimol/B4: 5.66705	Sterimol/L: 17.1122

Surface and Volume Properties
Accessible surface: 550.879	Positive charged surface: 336.768	Negative charged surface: 210.124	Volume: 303.375
Hydrophobic surface: 451.327	Hydrophilic surface: 99.552

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:

MMs03068395
PUBCHEM-ZINC03746348