MMsINC Database Search


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MMsINC code: MMs01233763

Type: Tautomer
Formula: C₁₆H₁₇NO₃

SMILES:

O(CC)c1ccc(cc1)CNc1cc(ccc1)C(O)=O

InChI:

InChI=1/C16H17NO3/c1-2-20-15-8-6-12(7-9-15)11-17-14-5-3-4-13(10-14)16(18)19/h3-10,17H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4535 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.29623	SlogP: 3.662	Reactive groups: 0

Topological Properties
Globularity: 0.0421214	Sterimol/B1: 3.29373	Sterimol/B2: 3.81507	Sterimol/B3: 4.17009
Sterimol/B4: 5.00611	Sterimol/L: 18.0509

Surface and Volume Properties
Accessible surface: 538.03	Positive charged surface: 333.812	Negative charged surface: 204.217	Volume: 268.25
Hydrophobic surface: 391.712	Hydrophilic surface: 146.318

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs01233762
ENAMINE-ZINC00582196