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MMsINC code: MMs01192461

Type: Neutral
Formula: C₁₉H₁₈NO₃-

SMILES:

O(C)c1ccccc1C(CC(=O)[O-])c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H19NO3/c1-20-12-16(13-7-3-5-9-17(13)20)15(11-19(21)22)14-8-4-6-10-18(14)23-2/h3-10,12,15H,11H2,1-2H3,(H,21,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6862 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -3.43487	SlogP: 2.818	Reactive groups: 0

Topological Properties
Globularity: 0.28279	Sterimol/B1: 2.53735	Sterimol/B2: 4.82579	Sterimol/B3: 5.24861
Sterimol/B4: 7.47466	Sterimol/L: 12.0969

Surface and Volume Properties
Accessible surface: 535.698	Positive charged surface: 327.586	Negative charged surface: 204.088	Volume: 306.875
Hydrophobic surface: 447.631	Hydrophilic surface: 88.067

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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

MMs01192462
COMGENEX-ZINC06713629