MMsINC Database Search


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MMsINC code: MMs00783517

Type: Neutral
Formula: C₁₇H₂₅NO₂

SMILES:

O(CCCC)c1cc(ccc1)C(=O)N1CCCCC1C

InChI:

InChI=1/C17H25NO2/c1-3-4-12-20-16-10-7-9-15(13-16)17(19)18-11-6-5-8-14(18)2/h7,9-10,13-14H,3-6,8,11-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0799 kcal/mol

Physical Properties
Molecular Weight: 275.392 g/mol	logS: -3.60096	SlogP: 3.8801	Reactive groups: 0

Topological Properties
Globularity: 0.0545047	Sterimol/B1: 2.92888	Sterimol/B2: 3.6402	Sterimol/B3: 4.22627
Sterimol/B4: 5.07095	Sterimol/L: 17.6781

Surface and Volume Properties
Accessible surface: 549.312	Positive charged surface: 405.723	Negative charged surface: 143.589	Volume: 290.375
Hydrophobic surface: 483.555	Hydrophilic surface: 65.757

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.