MMsINC Database Search


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MMsINC code: MMs01491148

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C20H21NO4/c1-23-16-5-3-14(4-6-16)9-10-21-20(22)11-15-13-25-19-12-17(24-2)7-8-18(15)19/h3-8,12-13H,9-11H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3945 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.96794	SlogP: 3.35134	Reactive groups: 0

Topological Properties
Globularity: 0.0414129	Sterimol/B1: 2.81594	Sterimol/B2: 2.86416	Sterimol/B3: 4.30154
Sterimol/B4: 7.71057	Sterimol/L: 19.2508

Surface and Volume Properties
Accessible surface: 641.756	Positive charged surface: 442.856	Negative charged surface: 195.702	Volume: 332.375
Hydrophobic surface: 565.609	Hydrophilic surface: 76.147

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.