MMsINC Database Search


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MMsINC code: MMs01207856

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

o1c2cc(ccc2nc1-c1cccc(C)c1O)C

InChI:

InChI=1/C15H13NO2/c1-9-6-7-12-13(8-9)18-15(16-12)11-5-3-4-10(2)14(11)17/h3-8,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2578 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -4.97299	SlogP: 3.81724	Reactive groups: 0

Topological Properties
Globularity: 0.00823516	Sterimol/B1: 2.10579	Sterimol/B2: 2.60571	Sterimol/B3: 4.10855
Sterimol/B4: 4.81925	Sterimol/L: 15.1733

Surface and Volume Properties
Accessible surface: 471.769	Positive charged surface: 285.01	Negative charged surface: 186.759	Volume: 232.75
Hydrophobic surface: 405.096	Hydrophilic surface: 66.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.