MMsINC Database Search


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MMsINC code: MMs02618828

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

Oc1ccc(cc1)Cc1cc([O-])c[nH+]c1

InChI:

InChI=1/C12H11NO2/c14-11-3-1-9(2-4-11)5-10-6-12(15)8-13-7-10/h1-4,6-8,14-15H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1546 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -1.44183	SlogP: 1.94087	Reactive groups: 0

Topological Properties
Globularity: 0.134367	Sterimol/B1: 3.26155	Sterimol/B2: 3.29562	Sterimol/B3: 3.65823
Sterimol/B4: 4.82226	Sterimol/L: 12.5338

Surface and Volume Properties
Accessible surface: 402.19	Positive charged surface: 252.416	Negative charged surface: 149.774	Volume: 195.375
Hydrophobic surface: 246.088	Hydrophilic surface: 156.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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

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Ions/Tautomers related molecules: no related molecules available.