MMsINC Database Search


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MMsINC code: MMs01564758

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)N(Cc1ccccc1C)C)=O

InChI:

InChI=1/C19H21NO4/c1-13-7-4-5-9-15(13)11-20(3)17(21)12-24-19(23)16-10-6-8-14(2)18(16)22/h4-10,22H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5236 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.87353	SlogP: 3.09084	Reactive groups: 0

Topological Properties
Globularity: 0.0729459	Sterimol/B1: 2.07276	Sterimol/B2: 3.76235	Sterimol/B3: 5.65488
Sterimol/B4: 6.3015	Sterimol/L: 18.2041

Surface and Volume Properties
Accessible surface: 605.507	Positive charged surface: 382.9	Negative charged surface: 222.607	Volume: 324.125
Hydrophobic surface: 503.753	Hydrophilic surface: 101.754

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.