MMsINC Database Search


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MMsINC code: MMs02946988

Type: Neutral
Formula: C₁₆H₂₅NO₃

SMILES:

O(CCC)c1ccc(cc1OC)CC(=O)NC(CC)C

InChI:

InChI=1/C16H25NO3/c1-5-9-20-14-8-7-13(10-15(14)19-4)11-16(18)17-12(3)6-2/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0301 kcal/mol

Physical Properties
Molecular Weight: 279.38 g/mol	logS: -3.07841	SlogP: 2.94117	Reactive groups: 0

Topological Properties
Globularity: 0.0466541	Sterimol/B1: 2.66008	Sterimol/B2: 2.8508	Sterimol/B3: 4.23891
Sterimol/B4: 7.73242	Sterimol/L: 17.9711

Surface and Volume Properties
Accessible surface: 594.912	Positive charged surface: 452.56	Negative charged surface: 142.352	Volume: 297.625
Hydrophobic surface: 484.343	Hydrophilic surface: 110.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.