MMsINC Database Search


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MMsINC code: MMs01976001

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(CC(OCC(=O)Nc1cc(ccc1C)C)=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4246 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.94817	SlogP: 3.17256	Reactive groups: 1

Topological Properties
Globularity: 0.0105206	Sterimol/B1: 2.50874	Sterimol/B2: 3.18217	Sterimol/B3: 4.1211
Sterimol/B4: 5.56834	Sterimol/L: 20.4152

Surface and Volume Properties
Accessible surface: 640.331	Positive charged surface: 390.091	Negative charged surface: 250.239	Volume: 322.5
Hydrophobic surface: 549.621	Hydrophilic surface: 90.71

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.