MMsINC Database Search


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MMsINC code: MMs00060069

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)N1CC(CCC1)C

InChI:

InChI=1/C14H19NO2/c1-11-5-4-8-15(10-11)14(16)12-6-3-7-13(9-12)17-2/h3,6-7,9,11H,4-5,8,10H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9911 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.43132	SlogP: 2.5673	Reactive groups: 0

Topological Properties
Globularity: 0.102729	Sterimol/B1: 1.98334	Sterimol/B2: 2.50394	Sterimol/B3: 4.35345
Sterimol/B4: 7.29659	Sterimol/L: 13.0851

Surface and Volume Properties
Accessible surface: 468.048	Positive charged surface: 340.908	Negative charged surface: 127.14	Volume: 241
Hydrophobic surface: 402.899	Hydrophilic surface: 65.149

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.