MMsINC Database Search


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MMsINC code: MMs03404538

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O(C(=O)C(NC(=O)Cc1ccccc1)CC(OCC)=O)CC

InChI:

InChI=1/C16H21NO5/c1-3-21-15(19)11-13(16(20)22-4-2)17-14(18)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9416 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.94516	SlogP: 1.23017	Reactive groups: 1

Topological Properties
Globularity: 0.0659034	Sterimol/B1: 2.52459	Sterimol/B2: 3.2813	Sterimol/B3: 3.66501
Sterimol/B4: 11.7387	Sterimol/L: 15.7838

Surface and Volume Properties
Accessible surface: 610.82	Positive charged surface: 414.298	Negative charged surface: 196.522	Volume: 303.375
Hydrophobic surface: 475	Hydrophilic surface: 135.82

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.