MMsINC Database Search


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MMsINC code: MMs01442941

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

Oc1c2c(ccc1C(OCC(=O)N1CCC(CC1)C)=O)cccc2

InChI:

InChI=1/C19H21NO4/c1-13-8-10-20(11-9-13)17(21)12-24-19(23)16-7-6-14-4-2-3-5-15(14)18(16)22/h2-7,13,22H,8-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7482 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.61849	SlogP: 2.9607	Reactive groups: 0

Topological Properties
Globularity: 0.0226135	Sterimol/B1: 2.48693	Sterimol/B2: 3.69587	Sterimol/B3: 4.39012
Sterimol/B4: 4.75103	Sterimol/L: 19.509

Surface and Volume Properties
Accessible surface: 590.687	Positive charged surface: 388.185	Negative charged surface: 191.921	Volume: 316.625
Hydrophobic surface: 466.634	Hydrophilic surface: 124.053

Pharmacophoric Properties
Hydrogen bond donors: 1	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.