MMsINC Database Search


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MMsINC code: MMs01229963

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

O1C(=C(NC1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H11NO2/c17-15-16-13(11-7-3-1-4-8-11)14(18-15)12-9-5-2-6-10-12/h1-10H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1375 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -4.4817	SlogP: 3.2522	Reactive groups: 0

Topological Properties
Globularity: 0.133225	Sterimol/B1: 2.41838	Sterimol/B2: 2.87653	Sterimol/B3: 3.68997
Sterimol/B4: 8.77882	Sterimol/L: 11.8008

Surface and Volume Properties
Accessible surface: 444.727	Positive charged surface: 246.426	Negative charged surface: 198.301	Volume: 227.625
Hydrophobic surface: 345.292	Hydrophilic surface: 99.435

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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.