MMsINC Database Search


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MMsINC code: MMs00873085

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O1C(=Nc2c(cc(OC)c(OC)c2)C1=O)c1cc(OCCC)ccc1

InChI:

InChI=1/C19H19NO5/c1-4-8-24-13-7-5-6-12(9-13)18-20-15-11-17(23-3)16(22-2)10-14(15)19(21)25-18/h5-7,9-11H,4,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2452 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -5.19528	SlogP: 3.7413	Reactive groups: 0

Topological Properties
Globularity: 0.00865106	Sterimol/B1: 2.56745	Sterimol/B2: 2.57163	Sterimol/B3: 4.22813
Sterimol/B4: 5.54544	Sterimol/L: 19.6641

Surface and Volume Properties
Accessible surface: 625.113	Positive charged surface: 443.045	Negative charged surface: 182.068	Volume: 322
Hydrophobic surface: 508.58	Hydrophilic surface: 116.533

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.