MMsINC Database Search


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MMsINC code: MMs00814149

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O=C1N(CCC)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C15H13NO2/c1-2-9-16-14(17)11-7-3-5-10-6-4-8-12(13(10)11)15(16)18/h3-8H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4318 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -4.34159	SlogP: 2.8458	Reactive groups: 0

Topological Properties
Globularity: 0.0363253	Sterimol/B1: 2.44935	Sterimol/B2: 3.18028	Sterimol/B3: 4.83909
Sterimol/B4: 4.83944	Sterimol/L: 13.093

Surface and Volume Properties
Accessible surface: 439.161	Positive charged surface: 252.914	Negative charged surface: 175.89	Volume: 230.75
Hydrophobic surface: 357.844	Hydrophilic surface: 81.317

Pharmacophoric Properties
Hydrogen bond donors: 0	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.