MMsINC Database Search


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MMsINC code: MMs00091763

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O=C1CCCc2c1[nH]c1c2cc(cc1)C(C)C

InChI:

InChI=1/C15H17NO/c1-9(2)10-6-7-13-12(8-10)11-4-3-5-14(17)15(11)16-13/h6-9,16H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5825 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -3.90453	SlogP: 3.81027	Reactive groups: 0

Topological Properties
Globularity: 0.0658624	Sterimol/B1: 2.38403	Sterimol/B2: 3.3335	Sterimol/B3: 4.86177
Sterimol/B4: 5.2095	Sterimol/L: 13.6022

Surface and Volume Properties
Accessible surface: 454.494	Positive charged surface: 296.723	Negative charged surface: 152.236	Volume: 235.5
Hydrophobic surface: 339.955	Hydrophilic surface: 114.539

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.