MMsINC Database Search


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MMsINC code: MMs01630618

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)N(Cc1ccccc1OC)C

InChI:

InChI=1/C20H21NO4/c1-21(12-14-6-4-5-7-18(14)24-3)20(22)10-15-13-25-19-11-16(23-2)8-9-17(15)19/h4-9,11,13H,10,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0258 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.80048	SlogP: 3.91747	Reactive groups: 0

Topological Properties
Globularity: 0.114152	Sterimol/B1: 2.22956	Sterimol/B2: 3.39701	Sterimol/B3: 5.19114
Sterimol/B4: 7.9871	Sterimol/L: 14.7213

Surface and Volume Properties
Accessible surface: 575.863	Positive charged surface: 417.3	Negative charged surface: 155.82	Volume: 332.875
Hydrophobic surface: 530.018	Hydrophilic surface: 45.845

Pharmacophoric Properties
Hydrogen bond donors: 0	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.