MMsINC Database Search


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MMsINC code: MMs02879785

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)CC(OC)=O)C1=O

InChI:

InChI=1/C17H19NO5/c1-4-18(5-2)12-7-6-11-8-13(14(19)10-16(20)22-3)17(21)23-15(11)9-12/h6-9H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5042 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -3.98386	SlogP: 1.9674	Reactive groups: 1

Topological Properties
Globularity: 0.0216041	Sterimol/B1: 2.22978	Sterimol/B2: 2.73773	Sterimol/B3: 3.82219
Sterimol/B4: 6.52428	Sterimol/L: 18.5093

Surface and Volume Properties
Accessible surface: 563.571	Positive charged surface: 380.581	Negative charged surface: 182.99	Volume: 301.5
Hydrophobic surface: 384.329	Hydrophilic surface: 179.242

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.