MMsINC Database Search


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MMsINC code: MMs01975990

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(OCC(=O)Nc1ccc(cc1)CC)=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5321 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -5.30292	SlogP: 3.11809	Reactive groups: 1

Topological Properties
Globularity: 0.0111463	Sterimol/B1: 2.35855	Sterimol/B2: 2.85068	Sterimol/B3: 3.68957
Sterimol/B4: 5.3385	Sterimol/L: 22.5157

Surface and Volume Properties
Accessible surface: 642.652	Positive charged surface: 405.518	Negative charged surface: 237.134	Volume: 324.75
Hydrophobic surface: 520.935	Hydrophilic surface: 121.717

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.