MMsINC Database Search


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MMsINC code: MMs03240409

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(C(=O)C(N1CCCCC1)Cc1ccccc1)CC

InChI:

InChI=1/C16H23NO2/c1-2-19-16(18)15(17-11-7-4-8-12-17)13-14-9-5-3-6-10-14/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6923 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -2.80733	SlogP: 2.64667	Reactive groups: 0

Topological Properties
Globularity: 0.0923041	Sterimol/B1: 2.4092	Sterimol/B2: 2.8682	Sterimol/B3: 4.06882
Sterimol/B4: 7.27635	Sterimol/L: 13.9522

Surface and Volume Properties
Accessible surface: 497.659	Positive charged surface: 361.002	Negative charged surface: 136.656	Volume: 279.125
Hydrophobic surface: 454.506	Hydrophilic surface: 43.153

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

MMs03240410
PUBCHEM-ZINC05326245