MMsINC Database Search


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MMsINC code: MMs00501391

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O(CC)c1cc(ccc1OCC)C1CNC(=O)C1C(OC)=O

InChI:

InChI=1/C16H21NO5/c1-4-21-12-7-6-10(8-13(12)22-5-2)11-9-17-15(18)14(11)16(19)20-3/h6-8,11,14H,4-5,9H2,1-3H3,(H,17,18)/t11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3518 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.53571	SlogP: 1.4866	Reactive groups: 0

Topological Properties
Globularity: 0.0929769	Sterimol/B1: 2.51696	Sterimol/B2: 3.01547	Sterimol/B3: 4.94821
Sterimol/B4: 8.7702	Sterimol/L: 15.8038

Surface and Volume Properties
Accessible surface: 584.589	Positive charged surface: 433.961	Negative charged surface: 150.628	Volume: 294.875
Hydrophobic surface: 425.037	Hydrophilic surface: 159.552

Pharmacophoric Properties
Hydrogen bond donors: 1	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.