MMsINC Database Search


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MMsINC code: MMs01483437

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)Nc1c(cccc1C)C(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8368 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.75247	SlogP: 3.61952	Reactive groups: 0

Topological Properties
Globularity: 0.0843469	Sterimol/B1: 2.41788	Sterimol/B2: 3.0352	Sterimol/B3: 5.15566
Sterimol/B4: 7.8956	Sterimol/L: 17.1348

Surface and Volume Properties
Accessible surface: 603.272	Positive charged surface: 365.813	Negative charged surface: 237.459	Volume: 322.75
Hydrophobic surface: 443.164	Hydrophilic surface: 160.108

Pharmacophoric Properties
Hydrogen bond donors: 2	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.