MMsINC Database Search


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MMsINC code: MMs02431470

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

O1C(NC(O)=O)(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H13NO3/c17-14(18)16-15(12-9-5-2-6-10-12)13(19-15)11-7-3-1-4-8-11/h1-10,13,16H,(H,17,18)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3093 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -3.31084	SlogP: 3.2855	Reactive groups: 1

Topological Properties
Globularity: 0.127453	Sterimol/B1: 3.02929	Sterimol/B2: 3.7725	Sterimol/B3: 4.3215
Sterimol/B4: 4.44913	Sterimol/L: 14.1282

Surface and Volume Properties
Accessible surface: 458.774	Positive charged surface: 261.97	Negative charged surface: 196.805	Volume: 241.75
Hydrophobic surface: 356.209	Hydrophilic surface: 102.565

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.