MMsINC Database Search


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MMsINC code: MMs00120101

Type: Neutral
Formula: C₁₇H₁₁NO₂

SMILES:

O1\C(\c2c(cccc2)C1=O)=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H11NO2/c19-17-14-7-2-1-6-13(14)16(20-17)9-11-10-18-15-8-4-3-5-12(11)15/h1-10,18H/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4578 kcal/mol

Physical Properties
Molecular Weight: 261.28 g/mol	logS: -4.83839	SlogP: 3.8364	Reactive groups: 0

Topological Properties
Globularity: 0.0758927	Sterimol/B1: 2.10212	Sterimol/B2: 3.4241	Sterimol/B3: 4.58112
Sterimol/B4: 5.38015	Sterimol/L: 13.9125

Surface and Volume Properties
Accessible surface: 467.902	Positive charged surface: 243.875	Negative charged surface: 219.493	Volume: 246.75
Hydrophobic surface: 359.035	Hydrophilic surface: 108.867

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.