MMsINC Database Search


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MMsINC code: MMs01253097

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

O1c2c(OCC1C(OCC(=O)NC1CCCC1)=O)cccc2

InChI:

InChI=1/C16H19NO5/c18-15(17-11-5-1-2-6-11)10-21-16(19)14-9-20-12-7-3-4-8-13(12)22-14/h3-4,7-8,11,14H,1-2,5-6,9-10H2,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9198 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -3.17114	SlogP: 1.4284	Reactive groups: 0

Topological Properties
Globularity: 0.0232215	Sterimol/B1: 3.25443	Sterimol/B2: 3.3666	Sterimol/B3: 3.42244
Sterimol/B4: 4.45258	Sterimol/L: 19.1008

Surface and Volume Properties
Accessible surface: 577.845	Positive charged surface: 389.89	Negative charged surface: 187.955	Volume: 285.75
Hydrophobic surface: 474.764	Hydrophilic surface: 103.081

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