MMsINC Database Search


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MMsINC code: MMs02875576

Type: Ionized
Formula: C₁₇H₁₈NO₃-

SMILES:

O(Cc1ccc(cc1)-c1cc(ccc1)CCC(=O)[O-])CN

InChI:

InChI=1/C17H19NO3/c18-12-21-11-14-4-7-15(8-5-14)16-3-1-2-13(10-16)6-9-17(19)20/h1-5,7-8,10H,6,9,11-12,18H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4359 kcal/mol

Physical Properties
Molecular Weight: 284.335 g/mol	logS: -3.49756	SlogP: 1.73527	Reactive groups: 0

Topological Properties
Globularity: 0.0499826	Sterimol/B1: 2.54316	Sterimol/B2: 2.89952	Sterimol/B3: 4.09955
Sterimol/B4: 7.00639	Sterimol/L: 17.9736

Surface and Volume Properties
Accessible surface: 566.985	Positive charged surface: 344.395	Negative charged surface: 218.605	Volume: 286.5
Hydrophobic surface: 378.615	Hydrophilic surface: 188.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02875575
PUBCHEM-ZINC02136678