MMsINC Database Search


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MMsINC code: MMs00001782

Type: Ionized
Formula: C₁₂H₁₂NO₂-

SMILES:

O=C([O-])c1[nH]c2c(c1)c(cc(C)c2C)C

InChI:

InChI=1/C12H13NO2/c1-6-4-7(2)9-5-10(12(14)15)13-11(9)8(6)3/h4-5,13H,1-3H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7775 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -3.16586	SlogP: 1.45666	Reactive groups: 0

Topological Properties
Globularity: 0.0296587	Sterimol/B1: 2.37801	Sterimol/B2: 2.38021	Sterimol/B3: 4.37012
Sterimol/B4: 5.43021	Sterimol/L: 12.2316

Surface and Volume Properties
Accessible surface: 400.463	Positive charged surface: 207.154	Negative charged surface: 188.546	Volume: 199.75
Hydrophobic surface: 288.735	Hydrophilic surface: 111.728

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:

MMs00001781
ACDBLOCKS-ZINC03748695