MMsINC Database Search


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MMsINC code: MMs01463925

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(OCC(=O)NC(C)c1ccccc1)=O)c1cc(ccc1)C

InChI:

InChI=1/C19H21NO4/c1-14-7-6-10-17(11-14)23-13-19(22)24-12-18(21)20-15(2)16-8-4-3-5-9-16/h3-11,15H,12-13H2,1-2H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0199 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.58503	SlogP: 2.88992	Reactive groups: 1

Topological Properties
Globularity: 0.0234141	Sterimol/B1: 2.88658	Sterimol/B2: 3.66496	Sterimol/B3: 3.80684
Sterimol/B4: 5.65703	Sterimol/L: 21.3226

Surface and Volume Properties
Accessible surface: 642.798	Positive charged surface: 382.512	Negative charged surface: 260.287	Volume: 325.5
Hydrophobic surface: 530.103	Hydrophilic surface: 112.695

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.