MMsINC Database Search


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MMsINC code: MMs01366670

Type: Neutral
Formula: C₁₆H₂₁NO₅

SMILES:

O(C)c1cc(OC)ccc1C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C16H21NO5/c1-20-12-7-8-13(14(9-12)21-2)16(19)22-10-15(18)17-11-5-3-4-6-11/h7-9,11H,3-6,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9271 kcal/mol

Physical Properties
Molecular Weight: 307.346 g/mol	logS: -2.99586	SlogP: 1.9194	Reactive groups: 0

Topological Properties
Globularity: 0.0268607	Sterimol/B1: 1.969	Sterimol/B2: 3.48443	Sterimol/B3: 3.52976
Sterimol/B4: 8.65859	Sterimol/L: 17.9193

Surface and Volume Properties
Accessible surface: 590.87	Positive charged surface: 455.674	Negative charged surface: 135.196	Volume: 295.125
Hydrophobic surface: 500.599	Hydrophilic surface: 90.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.