MMsINC Database Search


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MMsINC code: MMs02869617

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

Oc1ccc(NC(=O)C(CC)c2ccccc2)cc1C(OCC)=O

InChI:

InChI=1/C19H21NO4/c1-3-15(13-8-6-5-7-9-13)18(22)20-14-10-11-17(21)16(12-14)19(23)24-4-2/h5-12,15,21H,3-4H2,1-2H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7993 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.48032	SlogP: 3.7012	Reactive groups: 0

Topological Properties
Globularity: 0.126419	Sterimol/B1: 2.14163	Sterimol/B2: 4.70873	Sterimol/B3: 5.82124
Sterimol/B4: 7.36156	Sterimol/L: 15.2756

Surface and Volume Properties
Accessible surface: 612.333	Positive charged surface: 400.227	Negative charged surface: 212.106	Volume: 323.125
Hydrophobic surface: 464.33	Hydrophilic surface: 148.003

Pharmacophoric Properties
Hydrogen bond donors: 2	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.