MMsINC Database Search


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MMsINC code: MMs02746747

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

OC(c1cc(cc(c1)C)C)c1ncccc1

InChI:

InChI=1/C14H15NO/c1-10-7-11(2)9-12(8-10)14(16)13-5-3-4-6-15-13/h3-9,14,16H,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1081 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.76642	SlogP: 2.87564	Reactive groups: 0

Topological Properties
Globularity: 0.173213	Sterimol/B1: 2.05606	Sterimol/B2: 2.6506	Sterimol/B3: 5.0322
Sterimol/B4: 6.9793	Sterimol/L: 12.3482

Surface and Volume Properties
Accessible surface: 446.673	Positive charged surface: 283.09	Negative charged surface: 163.584	Volume: 225.25
Hydrophobic surface: 408.279	Hydrophilic surface: 38.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.