MMsINC Database Search


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MMsINC code: MMs01455306

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)Nc1ccccc1C(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.487 kcal/mol

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

Topological Properties
Globularity: 0.0285773	Sterimol/B1: 3.23642	Sterimol/B2: 3.50101	Sterimol/B3: 3.81272
Sterimol/B4: 6.27838	Sterimol/L: 18.0871

Surface and Volume Properties
Accessible surface: 614.927	Positive charged surface: 385.592	Negative charged surface: 229.336	Volume: 322.375
Hydrophobic surface: 473.173	Hydrophilic surface: 141.754

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.