MMsINC Database Search


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MMsINC code: MMs00846359

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

[O-]c1ccc[nH+]c1-c1ccc(cc1)C

InChI:

InChI=1/C12H11NO/c1-9-4-6-10(7-5-9)12-11(14)3-2-8-13-12/h2-8,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7956 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -2.86995	SlogP: 2.61992	Reactive groups: 0

Topological Properties
Globularity: 0.0372196	Sterimol/B1: 2.56314	Sterimol/B2: 3.05851	Sterimol/B3: 3.48787
Sterimol/B4: 4.36035	Sterimol/L: 13.0185

Surface and Volume Properties
Accessible surface: 397.407	Positive charged surface: 229.647	Negative charged surface: 164.969	Volume: 189.625
Hydrophobic surface: 325.445	Hydrophilic surface: 71.962

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