MMsINC Database Search


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MMsINC code: MMs00133908

Type: Ionized
Formula: C₁₆H₁₆NO₂-

SMILES:

O=C([O-])c1c2CC(CCc2nc2c1cc(cc2)C)C

InChI:

InChI=1/C16H17NO2/c1-9-3-5-13-11(7-9)15(16(18)19)12-8-10(2)4-6-14(12)17-13/h3,5,7,10H,4,6,8H2,1-2H3,(H,18,19)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5954 kcal/mol

Physical Properties
Molecular Weight: 254.309 g/mol	logS: -4.28122	SlogP: 2.03146	Reactive groups: 0

Topological Properties
Globularity: 0.0311944	Sterimol/B1: 2.9039	Sterimol/B2: 2.96201	Sterimol/B3: 4.16719
Sterimol/B4: 5.20355	Sterimol/L: 14.6726

Surface and Volume Properties
Accessible surface: 475.113	Positive charged surface: 284.185	Negative charged surface: 186.167	Volume: 252.375
Hydrophobic surface: 365.95	Hydrophilic surface: 109.163

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00133907
ASINEX-ZINC00421754