MMsINC Database Search


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MMsINC code: MMs00570882

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(CCNC(=O)C)c1ccc(cc1OC)CCC

InChI:

InChI=1/C14H21NO3/c1-4-5-12-6-7-13(14(10-12)17-3)18-9-8-15-11(2)16/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1044 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -3.16993	SlogP: 2.16257	Reactive groups: 0

Topological Properties
Globularity: 0.078144	Sterimol/B1: 2.70955	Sterimol/B2: 3.49372	Sterimol/B3: 4.44677
Sterimol/B4: 6.1566	Sterimol/L: 16.2891

Surface and Volume Properties
Accessible surface: 538.163	Positive charged surface: 397.977	Negative charged surface: 140.186	Volume: 262.125
Hydrophobic surface: 448.541	Hydrophilic surface: 89.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.