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MMsINC code: MMs01192463

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0622 kcal/mol

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

Topological Properties
Globularity: 0.299894	Sterimol/B1: 4.25127	Sterimol/B2: 4.42487	Sterimol/B3: 6.14874
Sterimol/B4: 6.71795	Sterimol/L: 12.7512

Surface and Volume Properties
Accessible surface: 546.742	Positive charged surface: 337.804	Negative charged surface: 205.216	Volume: 306.375
Hydrophobic surface: 452.96	Hydrophilic surface: 93.782

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

MMs01192464
COMGENEX-ZINC06713632