MMsINC Database Search


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MMsINC code: MMs02547969

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O1C(=NC(Cc2ccccc2)C1=O)c1ccccc1

InChI:

InChI=1/C16H13NO2/c18-16-14(11-12-7-3-1-4-8-12)17-15(19-16)13-9-5-2-6-10-13/h1-10,14H,11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6145 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.54711	SlogP: 2.60127	Reactive groups: 0

Topological Properties
Globularity: 0.0358605	Sterimol/B1: 2.6816	Sterimol/B2: 2.68505	Sterimol/B3: 3.31378
Sterimol/B4: 7.58566	Sterimol/L: 14.5059

Surface and Volume Properties
Accessible surface: 485.824	Positive charged surface: 261.705	Negative charged surface: 224.118	Volume: 249
Hydrophobic surface: 408.193	Hydrophilic surface: 77.631

Pharmacophoric Properties
Hydrogen bond donors: 0	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.