MMsINC Database Search


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MMsINC code: MMs02318514

Type: Ionized
Formula: C₁₉H₁₈NO₃-

SMILES:

O(C)c1cc2c(n(Cc3ccccc3)c(C)c2CC(=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5479 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -3.99178	SlogP: 2.56539	Reactive groups: 0

Topological Properties
Globularity: 0.0970164	Sterimol/B1: 3.33196	Sterimol/B2: 3.81746	Sterimol/B3: 4.13985
Sterimol/B4: 7.1198	Sterimol/L: 15.3124

Surface and Volume Properties
Accessible surface: 543.972	Positive charged surface: 323.535	Negative charged surface: 216.524	Volume: 307.875
Hydrophobic surface: 444.662	Hydrophilic surface: 99.31

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02318513
NCID-ZINC01685326