MMsINC Database Search


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MMsINC code: MMs00563734

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

O(C)c1cc2c(n(CC(OC)=O)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C16H19NO5/c1-5-22-16(19)15-10(2)17(9-14(18)21-4)13-7-6-11(20-3)8-12(13)15/h6-8H,5,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8597 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -3.04967	SlogP: 2.57442	Reactive groups: 1

Topological Properties
Globularity: 0.151447	Sterimol/B1: 2.23886	Sterimol/B2: 4.37114	Sterimol/B3: 5.17403
Sterimol/B4: 9.03825	Sterimol/L: 14.3796

Surface and Volume Properties
Accessible surface: 576.235	Positive charged surface: 406.554	Negative charged surface: 165.282	Volume: 293.375
Hydrophobic surface: 472.56	Hydrophilic surface: 103.675

Pharmacophoric Properties
Hydrogen bond donors: 0	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.