MMsINC Database Search


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MMsINC code: MMs02377394

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

OC1c2cc(NC(=O)C)ccc2-c2c1cccc2

InChI:

InChI=1/C15H13NO2/c1-9(17)16-10-6-7-12-11-4-2-3-5-13(11)15(18)14(12)8-10/h2-8,15,18H,1H3,(H,16,17)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8127 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.91413	SlogP: 2.8026	Reactive groups: 0

Topological Properties
Globularity: 0.0171763	Sterimol/B1: 2.3543	Sterimol/B2: 2.93852	Sterimol/B3: 4.18214
Sterimol/B4: 4.44431	Sterimol/L: 15.263

Surface and Volume Properties
Accessible surface: 453.661	Positive charged surface: 259.814	Negative charged surface: 183.654	Volume: 231.375
Hydrophobic surface: 359.007	Hydrophilic surface: 94.654

Pharmacophoric Properties
Hydrogen bond donors: 2	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.