MMsINC Database Search


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MMsINC code: MMs03239196

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1NCCCOC

InChI:

InChI=1/C18H17NO5/c1-24-8-4-7-19-12-9-13(20)14-15(18(12)23)17(22)11-6-3-2-5-10(11)16(14)21/h2-3,5-6,9,19-20,23H,4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.775 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.30197	SlogP: 2.3216	Reactive groups: 0

Topological Properties
Globularity: 0.00814859	Sterimol/B1: 2.41628	Sterimol/B2: 2.46259	Sterimol/B3: 4.36517
Sterimol/B4: 4.79055	Sterimol/L: 19.6301

Surface and Volume Properties
Accessible surface: 570.384	Positive charged surface: 398.84	Negative charged surface: 171.544	Volume: 300.5
Hydrophobic surface: 404.651	Hydrophilic surface: 165.733

Pharmacophoric Properties
Hydrogen bond donors: 3	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.