MMsINC Database Search


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MMsINC code: MMs01523548

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1C)C(OC)=O)c1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.219 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.60828	SlogP: 3.41596	Reactive groups: 0

Topological Properties
Globularity: 0.0183221	Sterimol/B1: 2.93805	Sterimol/B2: 3.13758	Sterimol/B3: 3.98116
Sterimol/B4: 7.39777	Sterimol/L: 17.7222

Surface and Volume Properties
Accessible surface: 618.231	Positive charged surface: 404.237	Negative charged surface: 213.994	Volume: 322.875
Hydrophobic surface: 539.295	Hydrophilic surface: 78.936

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.