MMsINC Database Search


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MMsINC code: MMs00518134

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

OC(Cn1cccc1)c1ccccc1

InChI:

InChI=1/C12H13NO/c14-12(10-13-8-4-5-9-13)11-6-2-1-3-7-11/h1-9,12,14H,10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2837 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -1.28747	SlogP: 2.5836	Reactive groups: 0

Topological Properties
Globularity: 0.0392991	Sterimol/B1: 2.54087	Sterimol/B2: 3.34246	Sterimol/B3: 3.59721
Sterimol/B4: 3.69879	Sterimol/L: 13.3817

Surface and Volume Properties
Accessible surface: 407.78	Positive charged surface: 226.596	Negative charged surface: 181.184	Volume: 199.25
Hydrophobic surface: 344.957	Hydrophilic surface: 62.823

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

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Ions/Tautomers related molecules: no related molecules available.