MMsINC Database Search


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MMsINC code: MMs00001126

Type: Ionized
Formula: C₁₃H₁₄NO₂-

SMILES:

O=C([O-])c1[nH]c2c(cc(cc2)C(C)(C)C)c1

InChI:

InChI=1/C13H15NO2/c1-13(2,3)9-4-5-10-8(6-9)7-11(14-10)12(15)16/h4-7,14H,1-3H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9767 kcal/mol

Physical Properties
Molecular Weight: 216.26 g/mol	logS: -4.07713	SlogP: 1.8289	Reactive groups: 0

Topological Properties
Globularity: 0.0759396	Sterimol/B1: 3.42364	Sterimol/B2: 3.65777	Sterimol/B3: 3.6587
Sterimol/B4: 4.80771	Sterimol/L: 13.5765

Surface and Volume Properties
Accessible surface: 430.541	Positive charged surface: 238.136	Negative charged surface: 186.709	Volume: 219
Hydrophobic surface: 267.59	Hydrophilic surface: 162.951

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00001125
ACDBLOCKS-ZINC02582700