MMsINC Database Search


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MMsINC code: MMs02307173

Type: Neutral
Formula: C₁₆H₂₅NO₃

SMILES:

OC(C(C(O)=O)c1ccccc1)(CCN(CC)CC)C

InChI:

InChI=1/C16H25NO3/c1-4-17(5-2)12-11-16(3,20)14(15(18)19)13-9-7-6-8-10-13/h6-10,14,20H,4-5,11-12H2,1-3H3,(H,18,19)/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9489 kcal/mol

Physical Properties
Molecular Weight: 279.38 g/mol	logS: -2.16906	SlogP: 2.3377	Reactive groups: 0

Topological Properties
Globularity: 0.127373	Sterimol/B1: 2.23368	Sterimol/B2: 4.11703	Sterimol/B3: 4.51606
Sterimol/B4: 6.53137	Sterimol/L: 15.139

Surface and Volume Properties
Accessible surface: 537.553	Positive charged surface: 363.317	Negative charged surface: 174.236	Volume: 290.5
Hydrophobic surface: 383.036	Hydrophilic surface: 154.517

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.