MMsINC Database Search


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MMsINC code: MMs00849664

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

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

InChI:

InChI=1/C13H13NO/c1-2-10-5-7-11(8-6-10)13-12(15)4-3-9-14-13/h3-9,15H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7716 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -3.38517	SlogP: 2.87387	Reactive groups: 0

Topological Properties
Globularity: 0.0495042	Sterimol/B1: 2.37013	Sterimol/B2: 3.27648	Sterimol/B3: 3.70853
Sterimol/B4: 4.77861	Sterimol/L: 14.2128

Surface and Volume Properties
Accessible surface: 420.253	Positive charged surface: 256.87	Negative charged surface: 160.2	Volume: 207.5
Hydrophobic surface: 326.131	Hydrophilic surface: 94.122

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.