MMsINC Database Search


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MMsINC code: MMs00034509

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O1C2C(OCC2OCc2ccccc2)C(NC(=O)COC)C1

InChI:

InChI=1/C16H21NO5/c1-19-10-14(18)17-12-8-21-16-13(9-22-15(12)16)20-7-11-5-3-2-4-6-11/h2-6,12-13,15-16H,7-10H2,1H3,(H,17,18)/t12-,13+,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.52 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.39925	SlogP: 0.767	Reactive groups: 0

Topological Properties
Globularity: 0.0492961	Sterimol/B1: 3.12419	Sterimol/B2: 3.5684	Sterimol/B3: 3.8313
Sterimol/B4: 5.29232	Sterimol/L: 19.456

Surface and Volume Properties
Accessible surface: 587.725	Positive charged surface: 439.838	Negative charged surface: 147.887	Volume: 295.125
Hydrophobic surface: 495.798	Hydrophilic surface: 91.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.