MMsINC Database Search


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MMsINC code: MMs02553970

Type: Ionized
Formula: C₁₉H₂₂NO₃-

SMILES:

Oc1c(cc(Nc2cc(ccc2)C(=O)[O-])cc1C(C)C)C(C)C

InChI:

InChI=1/C19H23NO3/c1-11(2)16-9-15(10-17(12(3)4)18(16)21)20-14-7-5-6-13(8-14)19(22)23/h5-12,20-21H,1-4H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.505 kcal/mol

Physical Properties
Molecular Weight: 312.389 g/mol	logS: -5.25492	SlogP: 3.7461	Reactive groups: 0

Topological Properties
Globularity: 0.106456	Sterimol/B1: 2.21014	Sterimol/B2: 2.37146	Sterimol/B3: 5.09385
Sterimol/B4: 8.80286	Sterimol/L: 15.3564

Surface and Volume Properties
Accessible surface: 581.106	Positive charged surface: 351.494	Negative charged surface: 229.613	Volume: 318.25
Hydrophobic surface: 377.76	Hydrophilic surface: 203.346

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02553969
OTAVA-ZINC00090661