MMsINC Database Search


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MMsINC code: MMs03038400

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=Cc1c2c([nH]c1C1CCCC1)cccc2

InChI:

InChI=1/C14H15NO/c16-9-12-11-7-3-4-8-13(11)15-14(12)10-5-1-2-6-10/h3-4,7-10,15H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.551 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.32622	SlogP: 3.638	Reactive groups: 1

Topological Properties
Globularity: 0.0800639	Sterimol/B1: 3.47287	Sterimol/B2: 3.60642	Sterimol/B3: 4.29718
Sterimol/B4: 5.16501	Sterimol/L: 12.9217

Surface and Volume Properties
Accessible surface: 433.951	Positive charged surface: 273.388	Negative charged surface: 154.72	Volume: 219.875
Hydrophobic surface: 364.506	Hydrophilic surface: 69.445

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.