MMsINC Database Search


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MMsINC code: MMs00101999

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC)c1cc(ccc1OCC(=O)Nc1ccccc1CC)C=O

InChI:

InChI=1/C19H21NO4/c1-3-15-7-5-6-8-16(15)20-19(22)13-24-17-10-9-14(12-21)11-18(17)23-4-2/h5-12H,3-4,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.235 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.49108	SlogP: 3.47767	Reactive groups: 1

Topological Properties
Globularity: 0.0205593	Sterimol/B1: 2.65204	Sterimol/B2: 3.30843	Sterimol/B3: 3.38939
Sterimol/B4: 7.96104	Sterimol/L: 16.6906

Surface and Volume Properties
Accessible surface: 622.251	Positive charged surface: 402.866	Negative charged surface: 219.386	Volume: 322
Hydrophobic surface: 469.966	Hydrophilic surface: 152.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.