MMsINC Database Search


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MMsINC code: MMs01272564

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC)c1ccc(cc1)C(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C19H21NO4/c1-3-24-16-11-9-15(10-12-16)18(21)20-17(19(22)23-2)13-14-7-5-4-6-8-14/h4-12,17H,3,13H2,1-2H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2824 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.14614	SlogP: 2.59937	Reactive groups: 0

Topological Properties
Globularity: 0.0854966	Sterimol/B1: 2.74296	Sterimol/B2: 4.96835	Sterimol/B3: 6.07564
Sterimol/B4: 6.68776	Sterimol/L: 16.4251

Surface and Volume Properties
Accessible surface: 618.526	Positive charged surface: 397.275	Negative charged surface: 221.25	Volume: 324.125
Hydrophobic surface: 526.904	Hydrophilic surface: 91.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.