MMsINC Database Search


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MMsINC code: MMs00502186

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

O1c2c(C=C(c3ccccc3)C1=O)cc(N)cc2

InChI:

InChI=1/C15H11NO2/c16-12-6-7-14-11(8-12)9-13(15(17)18-14)10-4-2-1-3-5-10/h1-9H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5697 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -4.26937	SlogP: 2.7284	Reactive groups: 0

Topological Properties
Globularity: 0.0420957	Sterimol/B1: 2.90912	Sterimol/B2: 3.26549	Sterimol/B3: 3.34366
Sterimol/B4: 4.68419	Sterimol/L: 14.6533

Surface and Volume Properties
Accessible surface: 454.62	Positive charged surface: 251.795	Negative charged surface: 202.825	Volume: 228.5
Hydrophobic surface: 336.956	Hydrophilic surface: 117.664

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.