MMsINC Database Search


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MMsINC code: MMs02891897

Type: Neutral
Formula: C₁₈H₁₃NO₂

SMILES:

O=C(c1c[nH]cc1C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H13NO2/c20-17(13-7-3-1-4-8-13)15-11-19-12-16(15)18(21)14-9-5-2-6-10-14/h1-12,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.78 kcal/mol

Physical Properties
Molecular Weight: 275.307 g/mol	logS: -3.97372	SlogP: 3.4767	Reactive groups: 0

Topological Properties
Globularity: 0.0178535	Sterimol/B1: 2.44868	Sterimol/B2: 3.10162	Sterimol/B3: 3.87367
Sterimol/B4: 4.77319	Sterimol/L: 16.762

Surface and Volume Properties
Accessible surface: 507.902	Positive charged surface: 261.093	Negative charged surface: 246.809	Volume: 268
Hydrophobic surface: 390.984	Hydrophilic surface: 116.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.