MMsINC Database Search


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MMsINC code: MMs02360601

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O=C(C(=Cc1c2c([nH]c1)cccc2)C(=O)C)C

InChI:

InChI=1/C14H13NO2/c1-9(16)13(10(2)17)7-11-8-15-14-6-4-3-5-12(11)14/h3-8,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2292 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.84117	SlogP: 2.7293	Reactive groups: 1

Topological Properties
Globularity: 0.0241892	Sterimol/B1: 2.77223	Sterimol/B2: 3.33886	Sterimol/B3: 3.34452
Sterimol/B4: 5.17502	Sterimol/L: 13.7899

Surface and Volume Properties
Accessible surface: 435.225	Positive charged surface: 220.538	Negative charged surface: 209.17	Volume: 223.25
Hydrophobic surface: 325.952	Hydrophilic surface: 109.273

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.