MMsINC Database Search


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MMsINC code: MMs00607203

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

O=C1CCCc2c1[nH]c1c2cc(cc1C)C

InChI:

InChI=1/C14H15NO/c1-8-6-9(2)13-11(7-8)10-4-3-5-12(16)14(10)15-13/h6-7,15H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2039 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.03456	SlogP: 3.30371	Reactive groups: 0

Topological Properties
Globularity: 0.0363727	Sterimol/B1: 2.34374	Sterimol/B2: 2.86253	Sterimol/B3: 3.01394
Sterimol/B4: 7.00619	Sterimol/L: 12.3572

Surface and Volume Properties
Accessible surface: 430.753	Positive charged surface: 270.099	Negative charged surface: 155.025	Volume: 218.5
Hydrophobic surface: 364.112	Hydrophilic surface: 66.641

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.