MMsINC Database Search


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MMsINC code: MMs01440983

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)CC(OCC(=O)Nc1cc(cc(c1)C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7051 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.82273	SlogP: 3.03641	Reactive groups: 1

Topological Properties
Globularity: 0.0212132	Sterimol/B1: 2.40728	Sterimol/B2: 3.33853	Sterimol/B3: 3.57127
Sterimol/B4: 6.92327	Sterimol/L: 20.971

Surface and Volume Properties
Accessible surface: 635.832	Positive charged surface: 430.32	Negative charged surface: 205.511	Volume: 322.375
Hydrophobic surface: 543.017	Hydrophilic surface: 92.815

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.