MMsINC Database Search


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MMsINC code: MMs03039480

Type: Ionized
Formula: C₁₇H₁₆NO₂-

SMILES:

O=C([O-])C(N)(C1CC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H17NO2/c18-17(16(19)20,15-10-11-15)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15H,10-11,18H2,(H,19,20)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.909 kcal/mol

Physical Properties
Molecular Weight: 266.32 g/mol	logS: -4.36118	SlogP: 1.979	Reactive groups: 0

Topological Properties
Globularity: 0.0761723	Sterimol/B1: 3.13806	Sterimol/B2: 3.70865	Sterimol/B3: 3.78882
Sterimol/B4: 4.80516	Sterimol/L: 15.2931

Surface and Volume Properties
Accessible surface: 504.327	Positive charged surface: 270.461	Negative charged surface: 228.639	Volume: 270.25
Hydrophobic surface: 366.495	Hydrophilic surface: 137.832

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03039479
PUBCHEM-ZINC03677477